From 620f722251bb7d4876666e717015c42e1e8afbac Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Mon, 2 May 2022 10:50:29 -0700 Subject: [PATCH] Update dev docs --- docs/_modules/index.html | 18 +- .../pymatgen/db/alchemy/transmuters.html | 12 +- docs/_modules/pymatgen/db/config.html | 339 +++++ docs/_modules/pymatgen/db/creator.html | 111 +- docs/_modules/pymatgen/db/query_engine.html | 66 +- docs/_modules/pymatgen/db/util.html | 78 +- docs/_sources/pymatgen.db.rst.txt | 20 +- docs/_static/doctools.js | 72 +- docs/_static/documentation_options.js | 6 +- docs/_static/searchtools.js | 8 +- docs/_themes/README.html | 4 +- docs/builders.html | 8 +- docs/change_log.html | 4 +- docs/dbconfig.html | 4 +- docs/doctrees/_themes/README.doctree | Bin 5838 -> 5830 bytes docs/doctrees/builders.doctree | Bin 103288 -> 103280 bytes docs/doctrees/change_log.doctree | Bin 19065 -> 19057 bytes docs/doctrees/dbconfig.doctree | Bin 8254 -> 8246 bytes docs/doctrees/environment.pickle | Bin 346150 -> 154884 bytes docs/doctrees/index.doctree | Bin 40099 -> 40091 bytes docs/doctrees/mgvv.doctree | Bin 102184 -> 102176 bytes docs/doctrees/modules.doctree | Bin 2688 -> 2680 bytes docs/doctrees/pymatgen.db.alchemy.doctree | Bin 13986 -> 13978 bytes docs/doctrees/pymatgen.db.builders.doctree | Bin 292939 -> 4770 bytes .../pymatgen.db.builders.examples.doctree | Bin 57405 -> 4275 bytes docs/doctrees/pymatgen.db.doctree | Bin 288744 -> 232784 bytes docs/doctrees/pymatgen.db.vv.doctree | Bin 356498 -> 4609 bytes docs/doctrees/pymatgen.doctree | Bin 3192 -> 3184 bytes docs/genindex.html | 816 +---------- docs/index.html | 4 +- docs/mgvv.html | 62 +- docs/modules.html | 27 +- docs/objects.inv | Bin 3743 -> 1791 bytes docs/py-modindex.html | 81 +- docs/pymatgen.db.alchemy.html | 9 +- docs/pymatgen.db.builders.examples.html | 249 +--- docs/pymatgen.db.builders.html | 1118 +------------- docs/pymatgen.db.html | 627 +++----- docs/pymatgen.db.vv.html | 1297 +---------------- docs/pymatgen.html | 39 +- docs/search.html | 4 +- docs/searchindex.js | 2 +- docs_rst/pymatgen.db.rst | 20 +- pymatgen/db/__init__.py | 4 +- setup.py | 2 +- 45 files changed, 844 insertions(+), 4267 deletions(-) create mode 100644 docs/_modules/pymatgen/db/config.html diff --git a/docs/_modules/index.html b/docs/_modules/index.html index 8801dfd..ca70f68 100644 --- a/docs/_modules/index.html +++ b/docs/_modules/index.html @@ -5,7 +5,7 @@ - Overview: module code — pymatgen-db 2022.3.17 documentation + Overview: module code — pymatgen-db 2022.5.2 documentation @@ -37,7 +37,7 @@

Navigation

  • modules |
    • -
  • pymatgen-db 2022.3.17 documentation »
    • +
  • pymatgen-db 2022.5.2 documentation »
  • Overview: module code
    • @@ -49,22 +49,10 @@

    Navigation

    All modules for which code is available

    diff --git a/docs/_modules/pymatgen/db/alchemy/transmuters.html b/docs/_modules/pymatgen/db/alchemy/transmuters.html index 171f764..2984308 100644 --- a/docs/_modules/pymatgen/db/alchemy/transmuters.html +++ b/docs/_modules/pymatgen/db/alchemy/transmuters.html @@ -5,7 +5,7 @@ - pymatgen.db.alchemy.transmuters — pymatgen-db 2022.3.17 documentation + pymatgen.db.alchemy.transmuters — pymatgen-db 2022.5.2 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • pymatgen-db 2022.3.17 documentation »
    • +
  • pymatgen-db 2022.5.2 documentation »
  • Module code »
  • pymatgen.db.alchemy.transmuters
    • @@ -66,6 +66,7 @@

    Source code for pymatgen.db.alchemy.transmuters

    < __date__ = "Mar 4, 2012" import datetime + from pymatgen.alchemy.materials import TransformedStructure from pymatgen.alchemy.transmuters import StandardTransmuter @@ -97,12 +98,7 @@

    Source code for pymatgen.db.alchemy.transmuters

    < """ entries = queryengine.get_entries(criteria, inc_structure=True) - source = "{}:{}/{}/{}".format( - queryengine.host, - queryengine.port, - queryengine.database_name, - queryengine.collection_name, - ) + source = f"{queryengine.host}:{queryengine.port}/{queryengine.database_name}/{queryengine.collection_name}" def get_history(entry): return [ diff --git a/docs/_modules/pymatgen/db/config.html b/docs/_modules/pymatgen/db/config.html new file mode 100644 index 0000000..c5b20f2 --- /dev/null +++ b/docs/_modules/pymatgen/db/config.html @@ -0,0 +1,339 @@ + + + + + + + + pymatgen.db.config — pymatgen-db 2022.5.2 documentation + + + + + + + + + + + + + + + + + + + + +
    +
    +
    +
    + +

    Source code for pymatgen.db.config

    +"""
+Database configuration functions.
+Main class is DBConfig, which encapsulates a database configuration
+passed in as a file or object. For example::
+    cfg1 = DBConfig()  # use defaults
+    cfg2 = DBConfig("/path/to/myfile.json")  # read from file
+    f = open("/other/file.json")
+    cfg3 = DBConfig(f)  # read from file object
+    # access dict of parsed conf. settings
+    settings = cfg1.settings
+"""
+
+import os
+
+from ruamel import yaml
+
+__author__ = "Dan Gunter <dkgunter@lbl.gov>"
+__date__ = "4/25/14"
+
+# Constants for keys
+HOST_KEY = "host"
+PORT_KEY = "port"
+DB_KEY = "database"
+COLL_KEY = "collection"
+USER_KEY = "user"
+PASS_KEY = "password"
+ALIASES_KEY = "aliases"
+
+
+
    [docs]class ConfigurationFileError(Exception):
+    """
+    Error for Config File
+    """
+
+    def __init__(self, filename, err):
+        """
+        Init for ConfigurationFileError.
+        """
+        msg = f"reading '{filename}': {err}"
+        Exception.__init__(self, msg)
    
+
+
+
    [docs]class DBConfig:
+    """Database configuration."""
+
+    DEFAULT_PORT = 27017
+    DEFAULT_FILE = "db.json"
+    ALL_SETTINGS = [
+        HOST_KEY,
+        PORT_KEY,
+        DB_KEY,
+        COLL_KEY,
+        ALIASES_KEY,
+    ]
+    DEFAULT_SETTINGS = [
+        (HOST_KEY, "localhost"),
+        (PORT_KEY, DEFAULT_PORT),
+        (DB_KEY, "vasp"),
+        (ALIASES_KEY, {}),
+    ]
+
+    def __init__(self, config_file=None, config_dict=None):
+        """
+        Constructor.
+        Settings are created from config_dict, if given,
+        or parsed config_file, if given, otherwise
+        the DEFAULT_FILE is tried and if that is not present
+        the DEFAULT_SETTINGS are used without modification.
+        :param config_file: Read configuration from this file.
+        :type config_file: file or str path
+        :param config_dict: Set configuration from this dictionary.
+        :raises: ConfigurationFileError if cannot read/parse config_file
+        """
+        self._cfg = dict(self.DEFAULT_SETTINGS)
+        settings = {}
+        if config_dict:
+            settings = config_dict.copy()
+            auth_aliases(settings)
+        else:
+            # Try to use DEFAULT_FILE if no config_file
+            if config_file is None:
+                if os.path.exists(self.DEFAULT_FILE):
+                    config_file = self.DEFAULT_FILE
+            # If there was a config_file, parse it
+            if config_file is not None:
+                try:
+                    settings = get_settings(config_file)
+                except Exception as err:
+                    path = _as_file(config_file).name
+                    raise ConfigurationFileError(path, err)
+        self._cfg.update(settings)
+        normalize_auth(self._cfg)
+
+    def __str__(self):
+        return str(self._cfg)
+
+
    [docs]    def copy(self):
+        """Return a copy of self (internal settings are copied)."""
+        return DBConfig(config_dict=self._cfg.copy())
    
+
+    @property
+    def settings(self):
+        """
+        Return settings
+        """
+        return self._cfg
+
+    @property
+    def host(self):
+        """
+        Return host
+        """
+        return self._cfg.get(HOST_KEY, None)
+
+    @property
+    def port(self):
+        """
+        Return port.
+        """
+        return self._cfg.get(PORT_KEY, self.DEFAULT_PORT)
+
+    @property
+    def dbname(self):
+        """Name of the database."""
+        return self._cfg.get(DB_KEY, None)
+
+    @dbname.setter
+    def dbname(self, value):
+        """
+        Set dbname.
+        """
+        self._cfg[DB_KEY] = value
+
+    @property
+    def collection(self):
+        """
+        Return collection.
+        """
+        return self._cfg.get(COLL_KEY, None)
+
+    @collection.setter
+    def collection(self, value):
+        """
+        Set collection.
+        """
+        self._cfg[COLL_KEY] = value
+
+    @property
+    def user(self):
+        """
+        Return user.
+        """
+        return self._cfg.get(USER_KEY, None)
+
+    @property
+    def password(self):
+        """
+        Return password.
+        """
+        return self._cfg.get(PASS_KEY, None)
    
+
+
+
    [docs]def get_settings(infile):
+    """Read settings from input file.
+    :param infile: Input file for JSON settings.
+    :type infile: file or str path
+    :return: Settings parsed from file
+    :rtype: dict
+    """
+    yml = yaml.YAML()
+    settings = yml.load(_as_file(infile))
+    if not hasattr(settings, "keys"):
+        raise ValueError(f"Settings not found in {infile}")
+
+    # Processing of namespaced parameters in .pmgrc.yaml.
+    processed_settings = {}
+    for k, v in settings.items():
+        if k.startswith("PMG_DB_"):
+            processed_settings[k[7:].lower()] = v
+        else:
+            processed_settings[k] = v
+    auth_aliases(processed_settings)
+    return processed_settings
    
+
+
+
    [docs]def auth_aliases(d):
+    """Interpret user/password aliases."""
+    for alias, real in ((USER_KEY, "readonly_user"), (PASS_KEY, "readonly_password")):
+        if alias in d:
+            d[real] = d[alias]
+            del d[alias]
    
+
+
+
    [docs]def normalize_auth(settings, admin=True, readonly=True, readonly_first=False):
+    """Transform the readonly/admin user and password to simple user/password,
+    as expected by QueryEngine. If return value is true, then
+    admin or readonly password will be in keys "user" and "password".
+    :param settings: Connection settings
+    :type settings: dict
+    :param admin: Check for admin password
+    :param readonly: Check for readonly password
+    :param readonly_first: Check for readonly password before admin
+    :return: Whether user/password were found
+    :rtype: bool
+    """
+    U, P = USER_KEY, PASS_KEY
+    # If user/password, un-prefixed, exists, do nothing.
+    if U in settings and P in settings:
+        return True
+
+    # Set prefixes
+    prefixes = []
+    if readonly_first:
+        if readonly:
+            prefixes.append("readonly_")
+        if admin:
+            prefixes.append("admin_")
+    else:
+        if admin:
+            prefixes.append("admin_")
+        if readonly:
+            prefixes.append("readonly_")
+
+    # Look for first user/password matching.
+    found = False
+    for pfx in prefixes:
+        ukey, pkey = pfx + U, pfx + P
+        if ukey in settings and pkey in settings:
+            settings[U] = settings[ukey]
+            settings[P] = settings[pkey]
+            found = True
+            break
+
+    return found
    
+
+
+def _as_file(f, mode="r"):
+    if isinstance(f, str):
+        return open(f, mode)
+    return f
+
    + +
    +
    +
    +
    + +
    +
    + +
    + © Copyright 2016, Shyue Ping Ong, Dan Gunter. +
    +
    This page uses +Google Analytics to collect statistics. You can disable it by blocking +the JavaScript coming from www.google-analytics.com. + +
    + + + \ No newline at end of file diff --git a/docs/_modules/pymatgen/db/creator.html b/docs/_modules/pymatgen/db/creator.html index 8fa0410..1d4aacc 100644 --- a/docs/_modules/pymatgen/db/creator.html +++ b/docs/_modules/pymatgen/db/creator.html @@ -5,7 +5,7 @@ - pymatgen.db.creator — pymatgen-db 2022.3.17 documentation + pymatgen.db.creator — pymatgen-db 2022.5.2 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • pymatgen-db 2022.3.17 documentation »
    • +
  • pymatgen-db 2022.5.2 documentation »
  • Module code »
  • pymatgen.db.creator
    • @@ -49,43 +49,41 @@

    Navigation

    Source code for pymatgen.db.creator

    -#!/usr/bin/env python
-
-"""
+"""
 This module defines a Drone to assimilate vasp data and insert it into a
 Mongo database.
 """
 
 
-import os
-import re
-import glob
-import logging
 import datetime
-import string
+import glob
 import json
+import logging
+import os
+import re
 import socket
-import numpy as np
+import string
 import zlib
-from fnmatch import fnmatch
 from collections import OrderedDict
+from fnmatch import fnmatch
 
-from pymongo import MongoClient
 import gridfs
-
-from pymatgen.apps.borg.hive import AbstractDrone
+import numpy as np
+from pymongo import MongoClient
+from monty.io import zopen
+from monty.json import MontyEncoder
+from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.local_env import VoronoiNN
-from pymatgen.core.structure import Structure
+from pymatgen.analysis.structure_analyzer import oxide_type
+from pymatgen.apps.borg.hive import AbstractDrone
 from pymatgen.core.composition import Composition
-from pymatgen.io.vasp import Vasprun, Incar, Kpoints, Potcar, Poscar, Outcar, Oszicar
+from pymatgen.core.structure import Structure
+from pymatgen.entries.computed_entries import ComputedEntry
+from pymatgen.ext.matproj import MPRester
 from pymatgen.io.cif import CifWriter
+from pymatgen.io.vasp import Incar, Kpoints, Oszicar, Outcar, Poscar, Potcar, Vasprun
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
-from pymatgen.analysis.bond_valence import BVAnalyzer
-from monty.io import zopen
-from pymatgen.ext.matproj import MPRester
-from pymatgen.entries.computed_entries import ComputedEntry
-from pymatgen.analysis.structure_analyzer import oxide_type
-from monty.json import MontyEncoder
+
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
@@ -243,13 +241,16 @@ 
    Source code for pymatgen.db.creator
                     self.calculate_stability(d)
             tid = self._insert_doc(d)
             return tid
-        except Exception as ex:
+        except Exception:
             import traceback
 
             logger.error(traceback.format_exc())
             return False
    
 
 
    [docs]    def calculate_stability(self, d):
+        """
+        Calculate the stability (e_above_hull and decomposes_to) for a entry dict.
+        """
         m = MPRester(self.mapi_key)
         functional = d["pseudo_potential"]["functional"]
         syms = [f"{functional} {l}" for l in d["pseudo_potential"]["labels"]]
@@ -334,19 +335,19 @@ 
    Source code for pymatgen.db.creator
                         if ("task_id" not in d) or (not d["task_id"]):
                         result = db.counter.find_one_and_update(filter={"_id": "taskid"}, update={"$inc": {"c": 1}})
                         d["task_id"] = result["c"]
-                    logger.info("Inserting {} with taskid = {}".format(d["dir_name"], d["task_id"]))
+                    logger.info(f"Inserting {d['dir_name']} with taskid = {d['task_id']}")
                 elif self.update_duplicates:
                     d["task_id"] = result["task_id"]
-                    logger.info("Updating {} with taskid = {}".format(d["dir_name"], d["task_id"]))
+                    logger.info(f"Updating {d['dir_name']} with taskid = {d['task_id']}")
 
                 coll.update_one({"dir_name": d["dir_name"]}, {"$set": d}, upsert=True)
                 return d["task_id"]
-            else:
-                logger.info("Skipping duplicate {}".format(d["dir_name"]))
+            logger.info(f"Skipping duplicate {d['dir_name']}")
         else:
             d["task_id"] = 0
-            logger.info("Simulated insert into database for {} with task_id {}".format(d["dir_name"], d["task_id"]))
+            logger.info(f"Simulated insert into database for {d['dir_name']} with task_id {d['task_id']}")
             return d
+        return None
 
 
    [docs]    def post_process(self, dir_name, d):
         """
@@ -378,7 +379,7 @@ 
    Source code for pymatgen.db.creator
                         m = re.match(r"(\d+)-ICSD", transformations["history"][0]["source"])
                     if m:
                         d["icsd_id"] = int(m.group(1))
-                except Exception as ex:
+                except Exception:
                     logger.warning("Cannot parse ICSD from transformations " "file.")
                     pass
         else:
@@ -419,7 +420,7 @@ 
    Source code for pymatgen.db.creator
                     taskname = "relax2" if re.search("relax2", filename) else "relax1"
                 d["calculations"][i]["output"]["outcar"] = outcar.as_dict()
                 run_stats[taskname] = outcar.run_stats
-        except:
+        except Exception:
             logger.error(f"Bad OUTCAR for {fullpath}.")
 
         try:
@@ -432,7 +433,7 @@ 
    Source code for pymatgen.db.creator
                 ]:
                 overall_run_stats[key] = sum(v[key] for v in run_stats.values())
             run_stats["overall"] = overall_run_stats
-        except:
+        except Exception:
             logger.error(f"Bad run stats for {fullpath}.")
 
         d["run_stats"] = run_stats
@@ -446,7 +447,7 @@ 
    Source code for pymatgen.db.creator
     
         logger.info("Post-processed " + fullpath)
    
 
-
    [docs]    def process_killed_run(self, dir_name):
+
    [docs]    def process_killed_run(self, dir_name):  # pylint: disable=R0201
         """
         Process a killed vasp run.
         """
@@ -482,7 +483,7 @@ 
    Source code for pymatgen.db.creator
                     try:
                     kpoints = Kpoints.from_file(filename)
                     d["kpoints"] = kpoints.as_dict()
-                except:
+                except Exception:
                     logger.error(f"Unable to parse KPOINTS for killed run {dir_name}.")
             elif fnmatch(f, "POSCAR*"):
                 try:
@@ -502,7 +503,7 @@ 
    Source code for pymatgen.db.creator
                             }
                     )
                     d["poscar"] = s.as_dict()
-                except:
+                except Exception:
                     logger.error(f"Unable to parse POSCAR for killed run {dir_name}.")
             elif fnmatch(f, "POTCAR*"):
                 try:
@@ -512,19 +513,19 @@ 
    Source code for pymatgen.db.creator
                             "pot_type": "paw",
                         "labels": potcar.symbols,
                     }
-                except:
+                except Exception:
                     logger.error(f"Unable to parse POTCAR for killed run in {dir_name}.")
             elif fnmatch(f, "OSZICAR"):
                 try:
                     d["oszicar"]["root"] = Oszicar(os.path.join(dir_name, f)).as_dict()
-                except:
+                except Exception:
                     logger.error(f"Unable to parse OSZICAR for killed run in {dir_name}.")
             elif re.match(r"relax\d", f):
                 if os.path.exists(os.path.join(dir_name, f, "OSZICAR")):
                     try:
                         d["oszicar"][f] = Oszicar(os.path.join(dir_name, f, "OSZICAR")).as_dict()
-                    except:
-                        logger.error("Unable to parse OSZICAR for killed " "run in {}.".format(dir_name))
+                    except Exception:
+                        logger.error(f"Unable to parse OSZICAR for killed run in {dir_name}.")
         return d
    
 
 
    [docs]    def process_vasprun(self, dir_name, taskname, filename):
@@ -532,10 +533,9 @@ 
    Source code for pymatgen.db.creator
             Process a vasprun.xml file.
         """
         vasprun_file = os.path.join(dir_name, filename)
-        if self.parse_projected_eigen and (self.parse_projected_eigen != "final" or taskname == self.runs[-1]):
-            parse_projected_eigen = True
-        else:
-            parse_projected_eigen = False
+        parse_projected_eigen = self.parse_projected_eigen and (
+            self.parse_projected_eigen != "final" or taskname == self.runs[-1]
+        )
         r = Vasprun(vasprun_file, parse_projected_eigen=parse_projected_eigen)
         d = r.as_dict()
         d["dir_name"] = os.path.abspath(dir_name)
@@ -547,7 +547,7 @@ 
    Source code for pymatgen.db.creator
                     d["dos"] = r.complete_dos.as_dict()
             except Exception:
                 logger.warning(f"No valid dos data exist in {dir_name}.\n Skipping dos")
-        if taskname == "relax1" or taskname == "relax2":
+        if taskname in ("relax1", "relax2"):
             d["task"] = {"type": "aflow", "name": taskname}
         else:
             d["task"] = {"type": taskname, "name": taskname}
@@ -564,7 +564,7 @@ 
    Source code for pymatgen.db.creator
                 # Defensively copy the additional fields first.  This is a MUST.
             # Otherwise, parallel updates will see the same object and inserts
             # will be overridden!!
-            d = {k: v for k, v in self.additional_fields.items()}
+            d = dict(self.additional_fields.items())
             d["dir_name"] = fullpath
             d["schema_version"] = VaspToDbTaskDrone.__version__
             d["calculations"] = [
@@ -635,7 +635,7 @@ 
    Source code for pymatgen.db.creator
                 d["oxide_type"] = d2["oxide_type"]
             d["last_updated"] = datetime.datetime.today()
             return d
-        except Exception as ex:
+        except Exception:
             import traceback
 
             print(traceback.format_exc())
@@ -658,13 +658,16 @@ 
    Source code for pymatgen.db.creator
             if set(self.runs).intersection(subdirs):
             return [parent]
         if (
-            not any([parent.endswith(os.sep + r) for r in self.runs])
+            not any(parent.endswith(os.sep + r) for r in self.runs)
             and len(glob.glob(os.path.join(parent, "vasprun.xml*"))) > 0
         ):
             return [parent]
         return []
    
 
-
    [docs]    def convert(self, d):
+
    [docs]    def convert(self, d):  # pylint: disable=R0201
+        """
+        Just return the dict.
+        """
         return d
    
 
     def __str__(self):
@@ -672,9 +675,15 @@ 
    Source code for pymatgen.db.creator
     
 
    [docs]    @classmethod
     def from_dict(cls, d):
+        """
+        From dict
+        """
         return cls(**d["init_args"])
    
 
 
    [docs]    def as_dict(self):
+        """
+        Dict representation.
+        """
         init_args = {
             "host": self.host,
             "port": self.port,
@@ -696,7 +705,9 @@ 
    Source code for pymatgen.db.creator
     
 
 
    [docs]def get_basic_analysis_and_error_checks(d, max_force_threshold=0.5, volume_change_threshold=0.2):
-
+    """
+    Generate basic analysis and error checks data for a run.
+    """
     initial_vol = d["input"]["crystal"]["lattice"]["volume"]
     final_vol = d["output"]["crystal"]["lattice"]["volume"]
     delta_vol = final_vol - initial_vol
@@ -811,7 +822,7 @@ 
    Source code for pymatgen.db.creator
         fullpath = os.path.abspath(dir_name)
     try:
         hostname = socket.gethostbyaddr(socket.gethostname())[0]
-    except:
+    except Exception:
         hostname = socket.gethostname()
     return f"{hostname}:{fullpath}"
    
 
    
diff --git a/docs/_modules/pymatgen/db/query_engine.html b/docs/_modules/pymatgen/db/query_engine.html
index 2cc0a19..9488c16 100644
--- a/docs/_modules/pymatgen/db/query_engine.html
+++ b/docs/_modules/pymatgen/db/query_engine.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.query_engine — pymatgen-db 2022.3.17 documentation
+    pymatgen.db.query_engine — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.query_engine
    •  
       
@@ -63,18 +63,17 @@ 
    Source code for pymatgen.db.query_engine
     __status__ = "Production"
 __date__ = "Mar 2 2013"
 
-import json
 import itertools
+import json
 import logging
 import os
-import gridfs
 import zlib
 from collections import OrderedDict
 from collections.abc import Iterable
 
+import gridfs
 import pymongo
-from pymongo import MongoClient
-from pymatgen.core import Structure, Composition
+from pymatgen.core import Composition, Structure
 from pymatgen.electronic_structure.core import Orbital, Spin
 from pymatgen.electronic_structure.dos import CompleteDos, Dos
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
@@ -188,9 +187,9 @@ 
    Source code for pymatgen.db.query_engine
             if connection is None:
             # can't pass replicaset=None to MongoClient (fails validation)
             if self.replicaset:
-                self.connection = MongoClient(self.host, self.port, replicaset=self.replicaset)
+                self.connection = pymongo.MongoClient(self.host, self.port, replicaset=self.replicaset)
             else:
-                self.connection = MongoClient(self.host, self.port)
+                self.connection = pymongo.MongoClient(self.host, self.port)
         else:
             self.connection = connection
         self.db = self.connection[database]
@@ -204,6 +203,9 @@ 
    Source code for pymatgen.db.query_engine
     
     @property
     def collection_name(self):
+        """
+        Returns collection name.
+        """
         return self._collection_name
 
     @collection_name.setter
@@ -215,21 +217,6 @@ 
    Source code for pymatgen.db.query_engine
             self._collection_name = value
         self.collection = self.db[value]
 
-
    [docs]    def set_collection(self, collection):
-        """
-        To Be Deprecated: this should be replaced with the @property collection_name
-
-        Switch to another collection. Note that you may have to set the
-        aliases and default properties via set_aliases_and_defaults if the
-        schema of the new collection differs from the current collection.
-
-        Args:
-            collection:
-                Name of collection.
-        """
-        # Use the @property setter collection_name setter above
-        self.collection_name = collection
    
-
 
    [docs]    def set_aliases_and_defaults(self, aliases_config=None, default_properties=None):
         """
         Set the alias config and defaults to use. Typically used when
@@ -345,10 +332,10 @@ 
    Source code for pymatgen.db.query_engine
             Returns:
             List of pymatgen.entries.ComputedEntries satisfying criteria.
         """
-        all_entries = list()
+        all_entries = []
         optional_data = [] if not optional_data else list(optional_data)
         optional_data.append("oxide_type")
-        fields = [k for k in optional_data]
+        fields = list(optional_data)
         fields.extend(
             [
                 "task_id",
@@ -416,8 +403,8 @@ 
    Source code for pymatgen.db.query_engine
             when there are no criteria.
         """
         if criteria is None:
-            return dict()
-        parsed_crit = dict()
+            return {}
+        parsed_crit = {}
         for k, v in self.default_criteria.items():
             if k not in criteria:
                 parsed_crit[self.aliases.get(k, k)] = v
@@ -547,7 +534,7 @@ 
    Source code for pymatgen.db.query_engine
     
         if len(results) > 1:
             raise QueryError(f"More than one result found for task_id {task_id}!")
-        elif len(results) == 0:
+        if len(results) == 0:
             raise QueryError(f"No structure found for task_id {task_id}!")
         c = results[0]
         return Structure.from_dict(c[field])
    
@@ -608,7 +595,7 @@ 
    Source code for pymatgen.db.query_engine
                     s = dosfile.read()
                 try:
                     d = json.loads(s)
-                except:
+                except Exception:
                     s = zlib.decompress(s)
                     d = json.loads(s.decode("utf-8"))
                 tdos = Dos.from_dict(d)
@@ -675,8 +662,12 @@ 
    Source code for pymatgen.db.query_engine
                 if callable(ret_val):
                 return self._wrapper(ret_val)
             return ret_val
+        raise AttributeError
 
 
    [docs]    def clone(self):
+        """
+        Provide a clone of the QueryResults.
+        """
         return QueryResults(self._prop_dict, self._results.clone())
    
 
 
    [docs]    def from_cursor(self, cursor):
@@ -704,7 +695,7 @@ 
    Source code for pymatgen.db.query_engine
             if not self._prop_dict:
             result = r
         else:
-            result = dict()
+            result = {}
             # Map aliased keys back to original key
             for k, v in self._prop_dict.items():
                 try:
@@ -719,11 +710,10 @@ 
    Source code for pymatgen.db.query_engine
                 return data
         if isinstance(data, list):
             return [QueryResults._mapped_result_path(path, d) for d in data]
-        else:
-            try:
-                return QueryResults._mapped_result_path(path[1:], data[path[0]])
-            except (IndexError, KeyError, ValueError):
-                return None
+        try:
+            return QueryResults._mapped_result_path(path[1:], data[path[0]])
+        except (IndexError, KeyError, ValueError):
+            return None
 
     def _result_generator(self):
         for r in self._results:
@@ -734,6 +724,9 @@ 
    Source code for pymatgen.db.query_engine
         """Set of QueryResults on a list instead of a MongoDB cursor."""
 
 
    [docs]    def clone(self):
+        """
+        Return a clone of the QueryListResults.
+        """
         return QueryResults(self._prop_dict, self._results[:])
    
 
     def __len__(self):
@@ -742,8 +735,7 @@ 
    Source code for pymatgen.db.query_engine
             """
         if hasattr(self._results, "__len__"):
             return len(self._results)
-        else:
-            return QueryResults.__len__(self)
    
+        return QueryResults.__len__(self)
    
 
 
 
    [docs]class QueryError(Exception):
diff --git a/docs/_modules/pymatgen/db/util.html b/docs/_modules/pymatgen/db/util.html
index c5ad6d8..644410e 100644
--- a/docs/_modules/pymatgen/db/util.html
+++ b/docs/_modules/pymatgen/db/util.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.util — pymatgen-db 2022.3.17 documentation
+    pymatgen.db.util — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.util
    •  
       
@@ -52,41 +52,32 @@ 
    Source code for pymatgen.db.util
     """
 Utility functions used across scripts.
 """
-__author__ = "Shyue Ping Ong, Dan Gunter"
-__copyright__ = "Copyright 2012-2014, The Materials Project"
-__version__ = "1.1"
-__maintainer__ = "Dan Gunter"
-__email__ = "dkgunter@lbl.gov"
-__date__ = "2012-12-01"
 
-## Imports
-
-import bson
 import datetime
 import json
 import logging
-from pymongo.mongo_client import MongoClient
 
-from pymatgen.db.dbconfig import DBConfig
+import bson
+from pymongo.mongo_client import MongoClient
 
-# Backwards compatibility from refactor to `dbconfig` module
-# Copy of functions that were moved
-from pymatgen.db.dbconfig import normalize_auth
+from pymatgen.db.config import DBConfig
 
-# Copy of global constants that were moved
 DEFAULT_PORT = DBConfig.DEFAULT_PORT
 DEFAULT_CONFIG_FILE = DBConfig.DEFAULT_FILE
 DEFAULT_SETTINGS = DBConfig.DEFAULT_SETTINGS
 
-## Logging
-
 _log = logging.getLogger("mg.util")
 
-## Classes
-
 
 
    [docs]class MongoJSONEncoder(json.JSONEncoder):
+    """
+    JSON encoder to support ObjectIDs and datetime used in Mongo.
+    """
+
 
    [docs]    def default(self, o):
+        """
+        Override default to support ObjectID and datetime.
+        """
         if isinstance(o, bson.objectid.ObjectId):
             return str(o)
         if isinstance(o, datetime.datetime):
@@ -94,15 +85,18 @@ 
    Source code for pymatgen.db.util
             return json.JSONEncoder.default(self, o)
    
 
 
-## Functions
-
-
 
    [docs]def get_settings(config_file):
+    """
+    Get settings from file.
+    """
     cfg = DBConfig(config_file)
     return cfg.settings
    
 
 
 
    [docs]def get_database(config_file=None, settings=None, admin=False, **kwargs):
+    """
+    Get a database object from a config file.
+    """
     d = get_settings(config_file) if settings is None else settings
     conn = MongoClient(host=d["host"], port=d["port"], **kwargs)
     db = conn[d["database"]]
@@ -111,11 +105,17 @@ 
    Source code for pymatgen.db.util
             passwd = d["admin_password"] if admin else d["readonly_password"]
         db.authenticate(user, passwd)
     except (KeyError, TypeError, ValueError):
-        _log.warn("No {admin,readonly}_user/password found in config. file, " "accessing DB without authentication")
+        _log.warning("No {admin,readonly}_user/password found in config. file, accessing DB without authentication")
     return db
    
 
 
 
    [docs]def get_collection(config_file, admin=False, settings=None):
+    """
+    Get a collection from a config file.
+    :param config_file Path to filename
+    :param admin Whether to use admin credentials. Default to False.
+    :param settings Whether to override settings or obtain from config file (None).
+    """
     if settings is None:
         settings = get_settings(config_file)
     db = get_database(admin=admin, settings=settings)
@@ -125,43 +125,17 @@ 
    Source code for pymatgen.db.util
     
    [docs]def collection_keys(coll, sep="."):
     """Get a list of all (including nested) keys in a collection.
     Examines the first document in the collection.
-
     :param sep: Separator for nested keys
     :return: List of str
     """
 
     def _keys(x, pre=""):
         for k in x:
-            yield (pre + k)
+            yield pre + k
             if isinstance(x[k], dict):
                 yield from _keys(x[k], pre + k + sep)
 
     return list(_keys(coll.find_one()))
    
-
-
-
    [docs]def csv_list(l):
-    """Format list to a string with comma-separated values."""
-    if len(l) == 0:
-        return ""
-    return ", ".join(map(str, l))
    
-
-
-
    [docs]def quotable(v):
-    if isinstance(v, int) or isinstance(v, float):
-        return str(v)
-    return f"'{v}'"
    
-
-
-
    [docs]def csv_dict(d):
-    """Format dict to a string with comma-separated values."""
-    if len(d) == 0:
-        return "{}"
-    return "{" + ", ".join([f"'{k}': {quotable(v)}" for k, v in d.items()]) + "}"
    
-
-
-
    [docs]def kvp_dict(d):
-    """Format dict to key=value pairs."""
-    return ", ".join([f"{k}={quotable(v)}" for k, v in d.items()])
    
 
    
 
             
    
diff --git a/docs/_sources/pymatgen.db.rst.txt b/docs/_sources/pymatgen.db.rst.txt
index 9e24afd..d692268 100644
--- a/docs/_sources/pymatgen.db.rst.txt
+++ b/docs/_sources/pymatgen.db.rst.txt
@@ -8,32 +8,22 @@ Subpackages
    :maxdepth: 6
 
    pymatgen.db.alchemy
-   pymatgen.db.builders
-   pymatgen.db.vv
 
 Submodules
 ----------
 
-pymatgen.db.creator module
---------------------------
-
-.. automodule:: pymatgen.db.creator
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-pymatgen.db.dbconfig module
----------------------------
+pymatgen.db.config module
+-------------------------
 
-.. automodule:: pymatgen.db.dbconfig
+.. automodule:: pymatgen.db.config
    :members:
    :undoc-members:
    :show-inheritance:
 
-pymatgen.db.dbgroup module
+pymatgen.db.creator module
 --------------------------
 
-.. automodule:: pymatgen.db.dbgroup
+.. automodule:: pymatgen.db.creator
    :members:
    :undoc-members:
    :show-inheritance:
diff --git a/docs/_static/doctools.js b/docs/_static/doctools.js
index e509e48..e1bfd70 100644
--- a/docs/_static/doctools.js
+++ b/docs/_static/doctools.js
@@ -154,9 +154,7 @@ var Documentation = {
     this.fixFirefoxAnchorBug();
     this.highlightSearchWords();
     this.initIndexTable();
-    if (DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS) {
-      this.initOnKeyListeners();
-    }
+    this.initOnKeyListeners();
   },
 
   /**
@@ -269,6 +267,13 @@ var Documentation = {
     window.history.replaceState({}, '', url);
   },
 
+   /**
+   * helper function to focus on search bar
+   */
+  focusSearchBar : function() {
+    $('input[name=q]').first().focus();
+  },
+
   /**
    * make the url absolute
    */
@@ -291,27 +296,54 @@ var Documentation = {
   },
 
   initOnKeyListeners: function() {
+    // only install a listener if it is really needed
+    if (!DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS &&
+        !DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS)
+        return;
+
     $(document).keydown(function(event) {
       var activeElementType = document.activeElement.tagName;
       // don't navigate when in search box, textarea, dropdown or button
       if (activeElementType !== 'TEXTAREA' && activeElementType !== 'INPUT' && activeElementType !== 'SELECT'
-          && activeElementType !== 'BUTTON' && !event.altKey && !event.ctrlKey && !event.metaKey
-          && !event.shiftKey) {
-        switch (event.keyCode) {
-          case 37: // left
-            var prevHref = $('link[rel="prev"]').prop('href');
-            if (prevHref) {
-              window.location.href = prevHref;
-              return false;
-            }
-            break;
-          case 39: // right
-            var nextHref = $('link[rel="next"]').prop('href');
-            if (nextHref) {
-              window.location.href = nextHref;
-              return false;
-            }
-            break;
+          && activeElementType !== 'BUTTON') {
+        if (event.altKey || event.ctrlKey || event.metaKey)
+          return;
+
+          if (!event.shiftKey) {
+            switch (event.key) {
+              case 'ArrowLeft':
+                if (!DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS)
+                  break;
+                var prevHref = $('link[rel="prev"]').prop('href');
+                if (prevHref) {
+                  window.location.href = prevHref;
+                  return false;
+                }
+                break;
+              case 'ArrowRight':
+                if (!DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS)
+                  break;
+                var nextHref = $('link[rel="next"]').prop('href');
+                if (nextHref) {
+                  window.location.href = nextHref;
+                  return false;
+                }
+                break;
+              case 'Escape':
+                if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS)
+                  break;
+                Documentation.hideSearchWords();
+                return false;
+          }
+        }
+
+        // some keyboard layouts may need Shift to get /
+        switch (event.key) {
+          case '/':
+            if (!DOCUMENTATION_OPTIONS.ENABLE_SEARCH_SHORTCUTS)
+              break;
+            Documentation.focusSearchBar();
+            return false;
         }
       }
     });
diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js
index f6ac950..8a3f63b 100644
--- a/docs/_static/documentation_options.js
+++ b/docs/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '2022.3.17',
+    VERSION: '2022.5.2',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
@@ -8,5 +8,7 @@ var DOCUMENTATION_OPTIONS = {
     LINK_SUFFIX: '.html',
     HAS_SOURCE: true,
     SOURCELINK_SUFFIX: '.txt',
-    NAVIGATION_WITH_KEYS: false
+    NAVIGATION_WITH_KEYS: false,
+    SHOW_SEARCH_SUMMARY: true,
+    ENABLE_SEARCH_SHORTCUTS: true,
 };
\ No newline at end of file
diff --git a/docs/_static/searchtools.js b/docs/_static/searchtools.js
index 2d77859..0a44e85 100644
--- a/docs/_static/searchtools.js
+++ b/docs/_static/searchtools.js
@@ -172,10 +172,6 @@ var Search = {
       }
       // stem the word
       var word = stemmer.stemWord(tmp[i].toLowerCase());
-      // prevent stemmer from cutting word smaller than two chars
-      if(word.length < 3 && tmp[i].length >= 3) {
-        word = tmp[i];
-      }
       var toAppend;
       // select the correct list
       if (word[0] == '-') {
@@ -276,7 +272,7 @@ var Search = {
           setTimeout(function() {
             displayNextItem();
           }, 5);
-        } else if (DOCUMENTATION_OPTIONS.HAS_SOURCE) {
+        } else if (DOCUMENTATION_OPTIONS.SHOW_SEARCH_SUMMARY) {
           $.ajax({url: requestUrl,
                   dataType: "text",
                   complete: function(jqxhr, textstatus) {
@@ -293,7 +289,7 @@ var Search = {
                     }, 5);
                   }});
         } else {
-          // no source available, just display title
+          // just display title
           Search.output.append(listItem);
           setTimeout(function() {
             displayNextItem();
diff --git a/docs/_themes/README.html b/docs/_themes/README.html
index 52050ec..7b2e445 100644
--- a/docs/_themes/README.html
+++ b/docs/_themes/README.html
@@ -6,7 +6,7 @@
     
     
 
-    krTheme Sphinx Style — pymatgen-db 2022.3.17 documentation
+    krTheme Sphinx Style — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -38,7 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • krTheme Sphinx Style
    •  
       
     
      
diff --git a/docs/builders.html b/docs/builders.html
index d66e418..b3dca46 100644
--- a/docs/builders.html
+++ b/docs/builders.html
@@ -6,7 +6,7 @@
     
     
 
-    Database “Builders” — pymatgen-db 2022.3.17 documentation
+    Database “Builders” — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Database “Builders”
    •  
       
     
      
@@ -355,8 +355,8 @@ 
    Incremental buildingpymatgen.db.builders.incr.TrackedQueryEngine, which is
-documented in module pymatgen.db.builders.incr. This tracking can be
+position, of class pymatgen.db.builders.incr.TrackedQueryEngine, which is
+documented in module pymatgen.db.builders.incr. This tracking can be
 controlled, if necessary, with the instance variable tracking on the
 TrackedQueryEngine class.
    
 
    The Database “CopyBuilder” is an example of a trivial builder that can work with
diff --git a/docs/change_log.html b/docs/change_log.html
index 61fad4c..3c0e7bc 100644
--- a/docs/change_log.html
+++ b/docs/change_log.html
@@ -6,7 +6,7 @@
     
     
 
-    v0.7.0 — pymatgen-db 2022.3.17 documentation
+    v0.7.0 — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -38,7 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • v0.7.0
    •  
       
     
      
diff --git a/docs/dbconfig.html b/docs/dbconfig.html
index cd2e874..aa1a7ea 100644
--- a/docs/dbconfig.html
+++ b/docs/dbconfig.html
@@ -6,7 +6,7 @@
     
     
 
-    Database configuration — pymatgen-db 2022.3.17 documentation
+    Database configuration — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Database configuration
    •  
       
     
      
diff --git a/docs/doctrees/_themes/README.doctree b/docs/doctrees/_themes/README.doctree
index 5863f60cb9153640c606e7f8bfa2a911df5cb921..d617a8e72867cf1be102073037ad9c412023852e 100644
GIT binary patch
delta 43
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zcmX@6drp_7fpzNPjVvm{3JMt|B?ZM+`ugSN<$48`B^mj7dih1^`YEYp`UR;4#hV?3
G+n5310TNaK

diff --git a/docs/doctrees/builders.doctree b/docs/doctrees/builders.doctree
index cf1ba5bcb59a750d4bbde784fdca6b8e019af8f1..9ee24180e69027b0ebf0c55fc605187fafb1b1aa 100644
GIT binary patch
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Hr?LP5+VT>v

diff --git a/docs/doctrees/environment.pickle b/docs/doctrees/environment.pickle
index 3bc609b0e886fc9936045767576e604875cc4b4c..5283f4265941016ace150e60068296fe8c9339ac 100644
GIT binary patch
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zsK|)ucoA8dU6c`+MP&liMgamLff+M=pFL(^Re-TQ1GX`Y
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diff --git a/docs/doctrees/mgvv.doctree b/docs/doctrees/mgvv.doctree
index c96e8b6f231fd760a5503f79fb9f485f6abf7bc3..f03c010f0838d5853e0ccd5f13aef7979e1c79e0 100644
GIT binary patch
delta 48
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delta 56
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diff --git a/docs/doctrees/modules.doctree b/docs/doctrees/modules.doctree
index 04d721e84cd26a756cf629aa7713caa2b224f3ac..099b35fe294da88ca322864916a6fe520ca52f22 100644
GIT binary patch
delta 43
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delta 51
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diff --git a/docs/doctrees/pymatgen.db.alchemy.doctree b/docs/doctrees/pymatgen.db.alchemy.doctree
index 7d2488aa414dd4ac4689d4dc4253b13ebd3ad845..7424d37e68326c03155ca13117159f3187d49376 100644
GIT binary patch
delta 43
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delta 51
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diff --git a/docs/doctrees/pymatgen.db.builders.examples.doctree b/docs/doctrees/pymatgen.db.builders.examples.doctree
index fa1ecea62a846feff6497c10a7f456329ad1efed..a7118eb3fbc77be20df94de11cab97a5637ac866 100644
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diff --git a/docs/doctrees/pymatgen.db.doctree b/docs/doctrees/pymatgen.db.doctree
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diff --git a/docs/doctrees/pymatgen.db.vv.doctree b/docs/doctrees/pymatgen.db.vv.doctree
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diff --git a/docs/doctrees/pymatgen.doctree b/docs/doctrees/pymatgen.doctree
index 821015ea55582df97e70961d89b11f7926116068..96e9f1c62d6bc0cc0689929b8d835cbd4c1a291a 100644
GIT binary patch
delta 43
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delta 51
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G519exX%h_q

diff --git a/docs/genindex.html b/docs/genindex.html
index b3e13fc..0c1cdf2 100644
--- a/docs/genindex.html
+++ b/docs/genindex.html
@@ -5,7 +5,7 @@
   
     
     
-    Index — pymatgen-db 2022.3.17 documentation
+    Index — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Index
    •  
       
     
      
@@ -53,29 +53,20 @@ 
    Index
    
 
    
  Symbols
  | A
- | B
  | C
  | D
  | E
  | F
  | G
  | H
- | I
- | J
- | K
- | L
  | M
  | N
- | O
  | P
  | Q
  | R
  | S
- | T
  | U
  | V
- | W
- | Y
  
 
    
 
    Symbols
    
@@ -375,73 +366,19 @@ 
    Symbols
    
 
    A
    
 
-  
-
    
   
    
-
-
    B
    
-
-  
    
   
 
    
@@ -450,22 +387,6 @@ 
    C
    
 
    
   
       
  • close() (QueryEngine method)
 
    • 
-      
  • cmp() (Delta method)
-
    • 
-      
  • collection (DBConfig property)
+      
  • collection (DBConfig property)
 
    • 
       
  • COLLECTION_KEY (QueryEngine attribute)
-
    • 
-      
  • collection_keys() (in module pymatgen.db.util)
-
    • 
-      
  • collection_name (QueryEngine property)
-
-      
    • 
-      
  • Collections (class in pymatgen.db.builders.core)
-
    • 
-      
  • CollectionTracker (class in pymatgen.db.builders.incr)
-
    • 
-      
  • column_names (Table property)
-
    • 
-      
  • column_widths (Table property)
 
    • 
       		
   
 
    
@@ -551,65 +420,25 @@ 
    C
    
 
    D
    
 
    
   
   
 
    
@@ -617,19 +446,7 @@ 
    D
    
 
    E
    
 
-  
    
   
 
    
@@ -637,64 +454,14 @@ 
    E
    
 
    F
    
 
    
   
   
 
    
 
@@ -702,16 +469,10 @@ 
    G
    
 
    
   
   
 
    
@@ -773,91 +506,11 @@ 
    G
    
 
    H
    
 
-
    
   
   
    
-
-
    I
    
-
-  
-  
-
    
-
-
    J
    
-
-  
-  
-
    
-
-
    K
    
-
-  
-  
-
    
-
-
    L
    
-
-  
-  
    
 
    
@@ -865,16 +518,6 @@ 
    L
    
 
    M
    
 
@@ -1048,41 +655,7 @@ 
    M
    N
    
   
   
   
-      
  • mongo_get() (in module pymatgen.db.vv.validate)
-
    • 
       
  • MongoJSONEncoder (class in pymatgen.db.util)
 
    • 
       		
 
 
    
-  
-
    
   
    
-
-
    O
    
-
-  
-  
    
 
    
@@ -1090,39 +663,19 @@ 
    O
    
 
    P
    
 
+  
-  
    
   
+  
      
       
    • 
     pymatgen.db.alchemy
 
@@ -1153,68 +708,10 @@ 
      P
      
 
      • 
       
    
       
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-    pymatgen.db.builders
-
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-
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-    pymatgen.db.builders.examples.maxvalue_builder
+    pymatgen.db.config
 
       
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-    pymatgen.db.builders.incr
-
-      
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-    pymatgen.db.builders.schema
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@@ -1222,20 +719,6 @@ 
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@@ -1252,43 +735,6 @@ 
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-
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-    pymatgen.db.vv.diff
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-    pymatgen.db.vv.report
-
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-    pymatgen.db.vv.util
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-    pymatgen.db.vv.validate
-
-      
    • 
-      
  • PythonMethod (class in pymatgen.db.vv.validate)
-
    • 
       		
 
    
 
@@ -1296,8 +742,6 @@ 
    Q
    
 
    
   
 
    
@@ -1323,39 +765,7 @@ 
    Q
    
 
    R
    
 
-  
    
   
 
    
@@ -1363,117 +773,11 @@ 
    R
    
 
    S
    
 
-
    
   
   
    
-
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-
-  
-  
    
 
    
@@ -1481,20 +785,10 @@ 
    T
    
 
    U
    
 
@@ -1503,53 +797,11 @@ 
    U
    V
    
   
   
 
 
    
-  
    
   
 
    
 
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    W
    
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-  
-  
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-
 
 
             
    
diff --git a/docs/index.html b/docs/index.html
index d3674f2..57497f2 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -6,7 +6,7 @@
     
     
 
-    Pymatgen-db — pymatgen-db 2022.3.17 documentation
+    Pymatgen-db — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -42,7 +42,7 @@ 
    Navigation
    
         
  • 
           next |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Pymatgen-db
    •  
       
     
      
diff --git a/docs/mgvv.html b/docs/mgvv.html
index 74984de..c0001a2 100644
--- a/docs/mgvv.html
+++ b/docs/mgvv.html
@@ -6,7 +6,7 @@
     
     
 
-    Materials Project Database Validation: mgvv — pymatgen-db 2022.3.17 documentation
+    Materials Project Database Validation: mgvv — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
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+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Materials Project Database Validation: mgvv
    •  
       
     
      
@@ -182,11 +182,11 @@ 
    Options
    _email:
-  from: you@host.org
-  to:
-    - you@host.org
-    - othersucker@host.otherorg
+
    _email:
+  from: you@host.org
+  to:
+    - you@host.org
+    - othersucker@host.otherorg
 
    
 
    
 
    The section for email must always be named _email.
@@ -212,10 +212,10 @@ 
    OptionsConstraint syntax.
    
 
    Simple: A list of constraints, which are simply combined. Any document in the collection that violates any of the constraints will generate a validation error.
    
-
    collection_name:
-    - field1 <= value
-    - field2 > value
-    - # ..etc..
+
    collection_name:
+    - field1 <= value
+    - field2 > value
+    - # ..etc..
 
    
 
    
 
    Complex: An initial filter, given as a map with an filter key, and
@@ -224,21 +224,21 @@ 
    Options
    mycollection:
-    -
-        filter:
-            - field1 = 'negatory'
-        constraints:
-            - field2 <= value
-            - field3 > value
-            - # ..etc..
-    -
-        filter:
-            - field1 = 'excellent'
-            - field4 > 0
-        then:
-            - field5 < value
-            - # ..etc..
+
    mycollection:
+    -
+        filter:
+            - field1 = 'negatory'
+        constraints:
+            - field2 <= value
+            - field3 > value
+            - # ..etc..
+    -
+        filter:
+            - field1 = 'excellent'
+            - field4 > 0
+        then:
+            - field5 < value
+            - # ..etc..
 
    
 
    
 
    As shown in the second constraint block above, there may also be a
@@ -249,15 +249,15 @@ 
    Options
    _aliases:
-  - snl_id = mps_id
-  - energy = analysis.e_above_hull
+
    _aliases:
+  - snl_id = mps_id
+  - energy = analysis.e_above_hull
 
    
 
    
 
    Partial arrays can be fetched, which is very useful for not spending a ton of bandwidth, by adding /<path>
 after the name of the field. For example:
    
-
    collection_name:
-    - calculations/density size 2
+
    collection_name:
+    - calculations/density size 2
 
    
 
    
 
    If, for exampe, the calculations array was full of large sub-arrays
diff --git a/docs/modules.html b/docs/modules.html
index bf779fa..2086231 100644
--- a/docs/modules.html
+++ b/docs/modules.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen — pymatgen-db 2022.3.17 documentation
+    pymatgen — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -38,7 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • pymatgen
    •  
       
     
      
@@ -63,32 +63,11 @@ 
    pymatgenModule contents
 
 
-
  • pymatgen.db.builders package
-
    • 
-
  • pymatgen.db.vv package
-
    • 
 
 
 
  • Submodules
    • 
+
  • pymatgen.db.config module
    • 
 
  • pymatgen.db.creator module
    • 
-
  • pymatgen.db.dbconfig module
    • 
-
  • pymatgen.db.dbgroup module
    • 
 
  • pymatgen.db.query_engine module
    • 
 
  • pymatgen.db.util module
    • 
 
  • Module contents
    • 
diff --git a/docs/objects.inv b/docs/objects.inv
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diff --git a/docs/py-modindex.html b/docs/py-modindex.html
index 038c86a..b6e1d13 100644
--- a/docs/py-modindex.html
+++ b/docs/py-modindex.html
@@ -5,7 +5,7 @@
   
     
     
-    Python Module Index — pymatgen-db 2022.3.17 documentation
+    Python Module Index — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -40,7 +40,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Python Module Index
    •  
       
     
      
@@ -85,63 +85,13 @@ 
    Python Module Index
    
      
        
           
-       pymatgen.db.builders
-       
-     
-       
-          
-       pymatgen.db.builders.core
-       
-     
-       
-          
-       pymatgen.db.builders.examples
-       
-     
-       
-          
-       pymatgen.db.builders.examples.copy_builder
-       
-     
-       
-          
-       pymatgen.db.builders.examples.file_builders
-       
-     
-       
-          
-       pymatgen.db.builders.examples.maxvalue_builder
-       
-     
-       
-          
-       pymatgen.db.builders.incr
-       
-     
-       
-          
-       pymatgen.db.builders.schema
-       
-     
-       
-          
-       pymatgen.db.builders.util
+       pymatgen.db.config
        
      
        
           
        pymatgen.db.creator
        
-     
-       
-          
-       pymatgen.db.dbconfig
-       
-     
-       
-          
-       pymatgen.db.dbgroup
-       
      
        
           
@@ -152,31 +102,6 @@ 
    Python Module Index
    
           
        pymatgen.db.util
        
-     
-       
-          
-       pymatgen.db.vv
-       
-     
-       
-          
-       pymatgen.db.vv.diff
-       
-     
-       
-          
-       pymatgen.db.vv.report
-       
-     
-       
-          
-       pymatgen.db.vv.util
-       
-     
-       
-          
-       pymatgen.db.vv.validate
-       
    
 
 
diff --git a/docs/pymatgen.db.alchemy.html b/docs/pymatgen.db.alchemy.html
index 7bda6a0..e468caf 100644
--- a/docs/pymatgen.db.alchemy.html
+++ b/docs/pymatgen.db.alchemy.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db.alchemy package — pymatgen-db 2022.3.17 documentation
+    pymatgen.db.alchemy package — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -16,7 +16,6 @@
     
     
     
-    
     
 
    
@@ -40,13 +39,10 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • 
-          next |
    • 
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
           
  • pymatgen.db package »
    • 
         
  • pymatgen.db.alchemy package
    •  
       
@@ -129,7 +125,6 @@ 
    Table of Contents
    
   
  • Documentation overview
    • 
 
diff --git a/docs/pymatgen.db.builders.examples.html b/docs/pymatgen.db.builders.examples.html
index dddce39..7befe22 100644
--- a/docs/pymatgen.db.builders.examples.html
+++ b/docs/pymatgen.db.builders.examples.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db.builders.examples package — pymatgen-db 2022.3.17 documentation
+    pymatgen.db.builders.examples package — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -16,8 +16,6 @@
     
     
     
-    
-    
 
    
   
@@ -40,15 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • 
-          next |
    • 
-        
  • 
-          previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
-          
  • pymatgen.db package »
    • 
-          
  • pymatgen.db.builders package »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • pymatgen.db.builders.examples package
    •  
       
     
      
@@ -63,222 +53,17 @@ 
    pymatgen.db.builders.examples package
 
    Submodules
    
 
-
    
-
    pymatgen.db.builders.examples.copy_builder module
    
-
    Simple “copy” builder.
    
-
    Copies from one collection to another.
-With the optional incremental feature, running twice will only copy the new records, i.e.
-running twice in succession will cause the second run to do nothing.
    
-
    To run:
    
-
    mgbuild
    
-
    
-
    
-class CopyBuilder(*args, **kwargs)[source]
    
-
    Bases: pymatgen.db.builders.core.Builder
    
-
    Copy from one MongoDB collection to another.
    
-
    Create new builder for threaded or multiprocess execution.
    
-
    
-
    Parameters
    
-
    ncores (int) – Desired number of threads or processes to run
    
-
    
-
    Raise
    
-
    ValueError for bad ‘config’ arg
    
-
    
-
    
-
    
-
    
-get_items(source=None, target=None, crit=None)[source]
    
-
    Copy records from source to target collection.
    
-
    
-
    Parameters
    
-
      
-
    • source (QueryEngine) – Input collection
      • 
-
    • target (QueryEngine) – Output collection
      • 
-
    • crit (dict) – Filter criteria, e.g. “{ ‘flag’: True }”.
      • 
-
    
-
    
-
    
-
    
-
-
    
-
    
-process_item(item)[source]
    
-
    Implement the analysis for each item of work here.
    
-
    
-
    Parameters
    
-
    item (object) – One item of work from the queue (i.e., one item from the iterator that
-was returned by the setup method).
    
-
    
-
    Returns
    
-
    Status code, 0 for OK
    
-
    
-
    Return type
    
-
    int
    
-
    
-
    
-
    
-
-
    
-
+
    
+
    pymatgen.db.builders.examples.copy_builder module
    
 
    
-
    
-
    pymatgen.db.builders.examples.file_builders module
    
-
    Example builders that read or write files.
    
-
    
-
    
-class FileCounter(**kwargs)[source]
    
-
    Bases: pymatgen.db.builders.core.Builder
    
-
    Count lines and characters in a file.
    
-
    Create new builder for threaded or multiprocess execution.
    
-
    
-
    Parameters
    
-
    ncores (int) – Desired number of threads or processes to run
    
-
    
-
    Raise
    
-
    ValueError for bad ‘config’ arg
    
-
    
-
    
-
    
-
    
-finalize(errors)[source]
    
-
    Perform any cleanup actions after all items have been processed.
-Subclasses may choose not to implement this, in which case it is a no-op.
    
-
    
-
    Parameters
    
-
    had_errors (bool) – True if the run itself had errors.
    
-
    
-
    Returns
    
-
    True if nothing went wrong, else False
    
-
    
-
    
-
    
-
-
    
-
    
-get_items(input_file=None)[source]
    
-
    Perform one-time setup at the top of a run, returning
-an iterator on items to use as input.
    
-
    If get_parameters() doesn’t return None, this method is used to
-discover the names and types of this function’s parameters.
-Otherwise, the docstring of this function is used.
-This docstring must use the ‘:’ version of the restructured
-text style. For example:
    
-
    class MyBuilder(Builder):
-    def get_items(self, source=None, target=None):
-    '''
-    :param source: The input porous materials collection
-    :type source: QueryEngine
-    :param target: The output materials collection
-    :type target: QueryEngine
-    '''
-
    
-
    
-
    More details on the parameters is in get_items_parameters().
    
-
    
-
    Returns
    
-
    iterator
    
-
    
-
    
-
    
-
-
    
-
    
-get_parameters()[source]
    
-
    Return key/value pairs that will be passed to get_items().
    
-
    This is an alternative to the use of special docstrings as described
-in get_items().
    
-
    If the type of the argument is ‘QueryEngine’, then the driver program
-will add options for, and create, a pymatgen.db.query_engine.QueryEngine
-instance. The value given for this argument will be interpreted as
-the MongoDB collection name.
    
-
    Some other basic Python types – list, dict, int, float – are
-automatically parsed. If an empty value is supplied for these, then
-None will be passed.
    
-
    
-
    Returns
    
-
    {‘param_name’: {‘type’: ‘param_type’, ‘desc’:’description’},
-‘param2_name’: {‘type’: ‘param2_type’, ‘desc’:’descr2’}, ..}
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    
-
    
-
-
    
-
    
-process_item(item)[source]
    
-
    Implement the analysis for each item of work here.
    
-
    
-
    Parameters
    
-
    item (object) – One item of work from the queue (i.e., one item from the iterator that
-was returned by the setup method).
    
-
    
-
    Returns
    
-
    Status code, 0 for OK
    
-
    
-
    Return type
    
-
    int
    
-
    
-
    
-
    
-
-
    
-
+
    
+
    pymatgen.db.builders.examples.file_builders module
    
 
    
-
    
-
    pymatgen.db.builders.examples.maxvalue_builder module
    
-
    Build a derived collection with the maximum
-value from each ‘group’ defined in the source
-collection.
    
-
    
-
    
-class MaxValueBuilder(ncores=1)[source]
    
-
    Bases: pymatgen.db.builders.core.Builder
    
-
    Example of incremental builder that requires
-some custom logic for incremental case.
    
-
    Create new builder for threaded or multiprocess execution.
    
-
    
-
    Parameters
    
-
    ncores (int) – Desired number of threads or processes to run
    
-
    
-
    Raise
    
-
    ValueError for bad ‘config’ arg
    
-
    
-
    
-
    
-
    
-finalize(errs)[source]
    
-
    Update target collection with calculated maximum values.
    
-
    
-
-
    
-
    
-get_items(source=None, target=None)[source]
    
-
    Get all records from source collection to add to target.
    
-
    
-
    Parameters
    
-
    
-
    
-
    
-
    
-
-
    
-
    
-process_item(item)[source]
    
-
    Calculate new maximum value for each group,
-for “new” items only.
    
-
    
-
-
    
-
+
    
+
    pymatgen.db.builders.examples.maxvalue_builder module
    
 
    
-
    
-
    Module contents
    
-
    Description.
    
+
    
+
    Module contents
    
 
    
 
    
 
@@ -294,10 +79,10 @@ 
    Table of Contents
    
     
@@ -305,12 +90,6 @@ 
    Table of Contents
    
   
    Related Topics
    
 
   
    
diff --git a/docs/pymatgen.db.builders.html b/docs/pymatgen.db.builders.html
index 9d9f101..d3eb9bc 100644
--- a/docs/pymatgen.db.builders.html
+++ b/docs/pymatgen.db.builders.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db.builders package — pymatgen-db 2022.3.17 documentation
+    pymatgen.db.builders package — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -16,8 +16,6 @@
     
     
     
-    
-    
 
    
   
@@ -40,14 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • 
-          next |
    • 
-        
  • 
-          previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
-          
  • pymatgen.db package »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • pymatgen.db.builders package
    •  
       
     
      
@@ -65,10 +56,10 @@ 
    Subpackagespymatgen.db.builders.examples package
 
 
@@ -77,1083 +68,20 @@ 
    Subpackages
 
    Submodules
    
 
-
    
-
    pymatgen.db.builders.core module
    
-
    Shared code for builders.
    
-
    For developers implementing a new builder,
-you should inherit from Builder.
    
-
    
-
    
-exception BuildError(who, why)[source]
    
-
    Bases: Exception
    
-
    
-
-
    
-
    
-class Builder(ncores=1)[source]
    
-
    Bases: object
    
-
    Abstract base class for all builders
    
-
    To implement a new builder, inherit from this class and
-define the get_items() and process_item() methods.
-See the online documentation for details.
    
-
    Create new builder for threaded or multiprocess execution.
    
-
    
-
    Parameters
    
-
    ncores (int) – Desired number of threads or processes to run
    
-
    
-
    Raise
    
-
    ValueError for bad ‘config’ arg
    
-
    
-
    
-
    
-
    
-connect(config)[source]
    
-
    Connect to database with given configuration, which may be a dict or
-a path to a pymatgen-db configuration.
    
-
    
-
-
    
-
    
-finalize(had_errors)[source]
    
-
    Perform any cleanup actions after all items have been processed.
-Subclasses may choose not to implement this, in which case it is a no-op.
    
-
    
-
    Parameters
    
-
    had_errors (bool) – True if the run itself had errors.
    
-
    
-
    Returns
    
-
    True if nothing went wrong, else False
    
-
    
-
    
-
    
-
-
    
-
    
-abstract get_items()[source]
    
-
    Perform one-time setup at the top of a run, returning
-an iterator on items to use as input.
    
-
    If get_parameters() doesn’t return None, this method is used to
-discover the names and types of this function’s parameters.
-Otherwise, the docstring of this function is used.
-This docstring must use the ‘:’ version of the restructured
-text style. For example:
    
-
    class MyBuilder(Builder):
-    def get_items(self, source=None, target=None):
-    '''
-    :param source: The input porous materials collection
-    :type source: QueryEngine
-    :param target: The output materials collection
-    :type target: QueryEngine
-    '''
-
    
-
    
-
    More details on the parameters is in get_items_parameters().
    
-
    
-
    Returns
    
-
    iterator
    
-
    
-
    
-
    
-
-
    
-
    
-get_parameters()[source]
    
-
    Return key/value pairs that will be passed to get_items().
    
-
    This is an alternative to the use of special docstrings as described
-in get_items().
    
-
    If the type of the argument is ‘QueryEngine’, then the driver program
-will add options for, and create, a pymatgen.db.query_engine.QueryEngine
-instance. The value given for this argument will be interpreted as
-the MongoDB collection name.
    
-
    Some other basic Python types – list, dict, int, float – are
-automatically parsed. If an empty value is supplied for these, then
-None will be passed.
    
-
    
-
    Returns
    
-
    {‘param_name’: {‘type’: ‘param_type’, ‘desc’:’description’},
-‘param2_name’: {‘type’: ‘param2_type’, ‘desc’:’descr2’}, ..}
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    
-
    
-
-
    
-
    
-abstract process_item(item)[source]
    
-
    Implement the analysis for each item of work here.
    
-
    
-
    Parameters
    
-
    item (object) – One item of work from the queue (i.e., one item from the iterator that
-was returned by the setup method).
    
-
    
-
    Returns
    
-
    Status code, 0 for OK
    
-
    
-
    Return type
    
-
    int
    
-
    
-
    
-
    
-
-
    
-
    
-run(user_kw=None, build_kw=None)[source]
    
-
    Run the builder.
    
-
    
-
    Parameters
    
-
      
-
    • user_kw (dict) – keywords from user
      • 
-
    • build_kw (dict) – internal settings
      • 
-
    
-
    
-
    Returns
    
-
    Number of items processed
    
-
    
-
    Return type
    
-
    int
    
-
    
-
    
-
    
-
-
    
-
    
-shared_dict()[source]
    
-
    Get dict that can be shared between parallel processes.
    
-
    
-
-
    
-
    
-shared_list()[source]
    
-
    Get list that can be shared between parallel processes.
    
-
    
-
-
    
-
-
    
-
    
-class BuilderStatus(num, builder)[source]
    
-
    Bases: object
    
-
    Status of a Builder object run.
    
-
    
-
    
-FAILURE = -1
    
-
    
-
-
    
-
    
-RUNNING = 1
    
-
    
-
-
    
-
    
-SUCCESS = 2
    
-
    
-
-
    
-
    
-WAIT = 0
    
-
    
-
-
    
-
    
-fail(i)[source]
    
-
    Set state of a single process or thread to ‘failure’.
    
-
    
-
    Parameters
    
-
    i – Index of process or thread.
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
    
-has_failures()[source]
    
-
    Whether there are any failures in the states.
    
-
    
-
-
    
-
    
-running(i)[source]
    
-
    Set state of a single process or thread to ‘running’.
    
-
    
-
    Parameters
    
-
    i – Index of process or thread.
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
    
-success(i)[source]
    
-
    Set state of a single process or thread to ‘success’.
    
-
    
-
    Parameters
    
-
    i – Index of process or thread.
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class Collections(db, version=1, prefix=None, task_suffix=None)[source]
    
-
    Bases: object
    
-
    Interface to normalized names for collections.
    
-
    After initialization with a MongoDB database and optional parameters,
-you can access collections in known_collections as attributes.
    
-
    Set collections from database.
    
-
    
-
    Parameters
    
-
      
-
    • db (dict-like object) – MongoDB database, but really anything that acts like a dict. If None, it will be ignored.
      • 
-
    • version (int) – Version of naming scheme for the collections
      • 
-
    • prefix (str) – Prefix string to put before collection names, e.g. “dahn”. Full
-collection name will be <prefix>.<name>; don’t include ‘.’ in the input.
      • 
-
    • task_suffix (str) – Add this suffix to the tasks collection. Used for merged collections for sandboxes.
      • 
-
    
-
    
-
    Raise
    
-
    ValueError if version is not known
    
-
    
-
    
-
    
-
    
-MAX_VER = 1
    
-
    
-
-
    
-
    
-MIN_VER = 1
    
-
    
-
-
    
-
    
-property database
    
-
    Return the current database object.
    
-
    
-
    Returns
    
-
    Current database object
    
-
    
-
    
-
    
-
-
    
-
    
-get_collection_name(alias)[source]
    
-
    
-
-
    
-
    
-known_collections = ['tasks', 'materials', 'diffraction_patterns', 'electrodes', 'conversion_electrodes', 'bandstructures', 'icsd', 'phase_diagrams', 'brototypes', 'electronic_structure']
    
-
    Collection names that are accessible as attributes
-of an instance of this class
    
-
    
-
-
    
-
-
    
-
    
-class HasExamples[source]
    
-
    Bases: object
    
-
    Mix-in class for checking the output of a builder.
    
-
    This is a way to get some static checking of the schema of inserted documents,
-without imposing the burden of schema-checking every single document.
-The check is static in the sense that it will only be run by the unit tests.
    
-
    
-
    See the
    
-
    
-
    pymatpro.db.builders.test.test_porous_builder module for an example of
-how to use this to perform unit tests.
    
-
    
-
    
-examples()[source]
    
-
    Return example document(s) for collection(s).
    
-
    This must be implemented in subclasses.
    
-
    
-
    Returns
    
-
    List of pairs (doc, collection_name)
    
-
    
-
    Return type
    
-
    list(dict,str)
    
-
    
-
    
-
    
-
-
    
-
    
-validate_examples(fail_fn)[source]
    
-
    Check the examples against the schema.
    
-
    
-
    Parameters
    
-
    fail_fn (function(str)) – Pass failure messages to this function
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class ProcRunner[source]
    
-
    Bases: object
    
-
    This is a work-around to the limitation of multiprocessing that the
-function executed in the new module cannot be a method of a class.
-We simply set the instance (self) into the class before forking each
-process, and the class’ method calls the instance method for us.
    
-
    
-
    
-instance = None
    
-
    
-
-
    
-
    
-classmethod run(index)[source]
    
-
    
-
-
    
-
-
    
-
    
-alphadump(d, indent=2, depth=0)[source]
    
-
    Dump a dict to a str,
-with keys in alphabetical order.
    
-
    
-
-
    
-
    
-merge_tasks(core_collections, sandbox_collections, id_prefix, new_tasks, batch_size=100, wipe=False)[source]
    
-
    Merge core and sandbox collections into a temporary collection in the sandbox.
    
-
    
-
    Parameters
    
-
      
-
    • core_collections (Collections) – Core collection info
      • 
-
    • sandbox_collections (Collections) – Sandbox collection info
      • 
-
    
-
    
-
    
-
    
-
-
    
-
    
-parse_fn_docstring(fn)[source]
    
-
    Get parameter and return types from function’s docstring.
    
-
    Docstrings must use this format:
    
-
    :param foo: What is foo
-:type foo: int
-:return: What is returned
-:rtype: double
-
    
-
    
-
    
-
    Returns
    
-
    A map of names, each with keys ‘type’ and ‘desc’.
    
-
    
-
    Return type
    
-
    tuple(dict)
    
-
    
-
    
-
    
-
+
    
+
    pymatgen.db.builders.core module
    
 
    
-
    
-
    pymatgen.db.builders.incr module
    
-
    Incremental builders.
    
-
    ## High-level API ##
    
-
    The main class is TrackedQueryEngine. Usage example:
    
-
    from pymatgen.db.builders.incr import *
-qe = TrackedQueryEngine(track_operation=Operation.copy,
-                        track_field='_id', ...other kw...)
-# That's it! Use as you normally would.
-# The collection 'inside' the qe will be tracked, so
-# when you are done using the QE instance, you can call either
-qe.set_mark()
-# or
-qe.collection.set_mark()
-# Just be sure not to set the `qe.collection` attribute directly,
-# always use `qe.collection_name = "new_name" (which calls a setter)`.
-
    
-
    
-
    ## Low-level API ##
    
-
    The main classes are Mark and CollectionTracker. Usage example:
    
-
    from pymatgen.db.builders.incr import *
-collection = pymongo.MongoClient().mydb.mycollection
-# Init tracker
-tracker = CollectionTracker(collection)
-# Save mark for copy operation
-tracker.save(Mark(collection, Operation.copy, field='_id'))
-# Retrieve mark for copy operation
-mark = tracker.retrieve(Operation.copy, field='_id')
-# Update mark position, and print mark
-print(mark.update().as_dict())
-
    
-
    
-
    
-
    
-class CollectionTracker(coll, create=True)[source]
    
-
    Bases: object
    
-
    Track which records are ‘new’ in a MongoDB collection
-with respect to a given operation.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • coll (pymongo.collection.Collection) – Collection to track
      • 
-
    • create (bool) – Create tracking collection, if not present. Otherwise the tracking
-collection can be manually created with create(), later.
-If the collection is not created, save() and retrieve() will
-raise a NoTrackingCollection exception.
      • 
-
    
-
    
-
    
-
    
-
    
-TRACKING_NAME = 'tracker'
    
-
    Sub-collection name, added as “.<TRACKING_NAME>” to the
-name of the target collection to create the tracking collection.
    
-
    
-
-
    
-
    
-create()[source]
    
-
    Create tracking collection.
-Does nothing if tracking collection already exists.
    
-
    
-
-
    
-
    
-retrieve(operation, field=None)[source]
    
-
    Retrieve a position in this collection.
    
-
    
-
    Parameters
    
-
      
-
    • operation (Operation) – Name of an operation
      • 
-
    • field (str) – Name of field for sort order
      • 
-
    
-
    
-
    Returns
    
-
    The position for this operation
    
-
    
-
    Return type
    
-
    Mark
    
-
    
-
    Raises
    
-
    NoTrackingCollection
    
-
    
-
    
-
    
-
-
    
-
    
-save(mark)[source]
    
-
    Save a position in this collection.
    
-
    
-
    Parameters
    
-
    mark (Mark) – The position to save
    
-
    
-
    Raises
    
-
    DBError, NoTrackingCollection
    
-
    
-
    
-
    
-
-
    
-
    
-property tracking_collection
    
-
    Return current tracking collection, or None if it does not exist.
    
-
    
-
-
    
-
    
-property tracking_collection_name
    
-
    
-
-
    
-
-
    
-
    
-exception DBError[source]
    
-
    Bases: Exception
    
-
    Generic database error.
    
-
    
-
-
    
-
    
-class Mark(collection=None, operation=None, field=None, pos=None)[source]
    
-
    Bases: object
    
-
    The position in a collection for the last record that was
-processed by a given operation.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • collection (pymongo.collection.Collection) – Collection to track
      • 
-
    • operation (Operation) – Operation for this mark.
      • 
-
    • field (str) – Name of field to determine highest record
      • 
-
    • pos (dict) – Optional query for position
      • 
-
    
-
    
-
    
-
    
-
    
-FLD_FLD = 'field'
    
-
    
-
-
    
-
    
-FLD_MARK = 'mark'
    
-
    
-
-
    
-
    
-FLD_OP = 'operation'
    
-
    
-
-
    
-
    
-as_dict()[source]
    
-
    Representation as a dict for JSON serialization.
    
-
    
-
-
    
-
    
-classmethod from_dict(coll, d)[source]
    
-
    Construct from dict
    
-
    
-
    Parameters
    
-
      
-
    • coll – Collection for the mark
      • 
-
    • d (dict) – Input
      • 
-
    
-
    
-
    Returns
    
-
    new instance
    
-
    
-
    Return type
    
-
    Mark
    
-
    
-
    
-
    
-
-
    
-
    
-property pos
    
-
    
-
-
    
-
    
-property query
    
-
    A mongdb query expression to find all records with higher values
-for this mark’s fields in the collection.
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    
-
    
-
-
    
-
    
-to_dict()
    
-
    Representation as a dict for JSON serialization.
    
-
    
-
-
    
-
    
-update()[source]
    
-
    Update the position of the mark in the collection.
    
-
    
-
    Returns
    
-
    this object, for chaining
    
-
    
-
    Return type
    
-
    Mark
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-exception NoTrackingCollection[source]
    
-
    Bases: Exception
    
-
    Raised if no tracking collection is present,
-but some operation is requested on that collection.
    
-
    
-
-
    
-
    
-class Operation(value)[source]
    
-
    Bases: enum.Enum
    
-
    Enumeration of collection operations.
    
-
    
-
    
-build = 2
    
-
    
-
-
    
-
    
-copy = 1
    
-
    
-
-
    
-
    
-other = 99
    
-
    
-
-
    
-
-
    
-
    
-class TrackedCollection(coll, operation=None, field=None)[source]
    
-
    Bases: object
    
-
    Wrapper on a pymongo collection to make `find’ operations start
-after the “tracking” mark.
    
-
    
-
    
-findall(*args, **kwargs)[source]
    
-
    Call non-tracked find() operation with same args.
    
-
    
-
-
    
-
    
-set_mark()[source]
    
-
    
-
-
    
-
    
-set_tracking(is_tracked)[source]
    
-
    Set whether find() transparently starts from after the
-mark (True), or whether it ignores the tracking info and acts like
-a normal find() operation (False).
    
-
    
-
    Parameters
    
-
    is_tracked – Whether to use tracking info
    
-
    
-
    Returns
    
-
    
-
    
-
    
-
    
-
-
    
-
    
-tracked_find(*args, **kwargs)[source]
    
-
    Replacement for regular find().
    
-
    
-
-
    
-
-
    
-
    
-class TrackedQueryEngine(track_operation=None, track_field=None, **kwargs)[source]
    
-
    Bases: pymatgen.db.query_engine.QueryEngine, pymatgen.db.builders.incr.TrackingInterface
    
-
    A QueryEngine subclass that only examines records
-past the last ‘mark’ that was set for the
-given operation and field.
    
-
    The concrete result is that for an object, t, the
-t.find() method will start past the “mark”.
    
-
    To go around this transparent change, use the t.findall
-instead.
    
-
    Constructor.
    
-
    
-
    
-property collection_name
    
-
    Override base class to make this a tracked collection.
-See @collection_name.setter()
    
-
    
-
-
    
-
    
-set_mark()[source]
    
-
    See TrackingInterface.set_mark()
    
-
    
-
-
    
-
    
-property tracking
    
-
    Whether tracking is really enabled.
    
-
    
-
-
    
-
-
    
-
    
-class TrackingInterface[source]
    
-
    Bases: object
    
-
    
-
    
-abstract set_mark()[source]
    
-
    Set the mark to the current end of the collection. This is saved in the database
-so it is available for later operations.
    
-
    
-
-
    
-
-
    
-
    
-class UnTrackedQueryEngine(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', aliases_config=None, default_properties=None, query_post=None, result_post=None, connection=None, replicaset=None, **ignore)[source]
    
-
    Bases: pymatgen.db.query_engine.QueryEngine, pymatgen.db.builders.incr.TrackingInterface
    
-
    A QE that has the interface for tracking, but does nothing for it.
-Allows for callers to do same operations regardless of whether tracking is
-activated or not.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • host (str) – Hostname of database machine.
      • 
-
    • port (int) – Port for db access.
      • 
-
    • database (str) – Name of database to access.
      • 
-
    • user (str) – User for db access. None means no authentication.
      • 
-
    • password (str) – Password for db access. None means no auth.
      • 
-
    • collection (str) – Collection to query. Defaults to “tasks”.
      • 
-
    • connection (pymongo.Connection) – If given, ignore ‘host’ and ‘port’
-and use existing connection.
      • 
-
    • aliases_config (dict) – 
      An alias dict to use. Defaults to None, which means the default
-aliases defined in “aliases.json” is used. The aliases config
-should be of the following format:
      
-
      {
-    "aliases": {
-        "e_above_hull": "analysis.e_above_hull",
-        "energy": "output.final_energy",
-        ....
-    },
-    "defaults": {
-        "state": "successful"
-    }
-}
-
      
-
      
-
      
-
      aliases (dict): Keys are the incoming property, values are the
      property it will be translated to. This makes it easier
-to organize the doc format in a way that is different from the
-query format.
      
-
      
-
      defaults (dict): Criteria that should be applied
      by default to all queries. For example, a collection may
-contain data from both successful and unsuccessful runs but
-for most querying purposes, you may want just successful runs
-only. Note that defaults do not affect explicitly specified
-criteria, i.e., if you suppy a query for {“state”: “killed”},
-this will override the default for {“state”: “successful”}.
      
-
      
-
      
-
      • 
-
    • default_properties (list) – Property names (strings) to use by
-default, if no properties are given to query().
      • 
-
    • query_post (list) – Functions to post-process the criteria passed
-to query(), after aliases are resolved.
-Function takes two args, the criteria dict and list of
-result properties. Both may be modified in-place.
      • 
-
    • result_post (list) – Functions to post-process the cursor records.
-Function takes one arg, the document for the current record,
-that is modified in-place.
      • 
-
    
-
    
-
    
-
    
-
    
-set_mark()[source]
    
-
    Does nothing and returns None.
    
-
    
-
-
    
-
+
    
+
    pymatgen.db.builders.incr module
    
 
    
-
    
-
    pymatgen.db.builders.schema module
    
-
    Utility module for schema validation, for builder testing
    
-
    
-
    
-class HasMeta(meta)[source]
    
-
    Bases: object
    
-
    Mix-in class to handle metadata.
-Adds the ‘meta’ class attribute.
    
-
    Create with new metadata (which may be empty).
-The metadata should be dict-like (i.e. __getitem__ and __setitem__) or
-be a string in the format “name1: value1, name2: value2, …”, where the
-white space is optional.
    
-
    
-
    Parameters
    
-
    meta (str or dict) – Init with this metadata.
    
-
    
-
    
-
    
-
    
-FIELD_SEP = ','
    
-
    
-
-
    
-
    
-KV_SEP = ':'
    
-
    
-
-
    
-
    
-add_meta(key, value)[source]
    
-
    
-
-
    
-
-
    
-
    
-class Scalar(typecode, optional=False, meta='')[source]
    
-
    Bases: pymatgen.db.builders.schema.HasMeta
    
-
    Create with new metadata (which may be empty).
-The metadata should be dict-like (i.e. __getitem__ and __setitem__) or
-be a string in the format “name1: value1, name2: value2, …”, where the
-white space is optional.
    
-
    
-
    Parameters
    
-
    meta (str or dict) – Init with this metadata.
    
-
    
-
    
-
    
-
    
-JSTYPES = {'bool': 'boolean', 'date': 'string', 'datetime': 'string', 'float': 'number', 'int': 'integer', 'null': 'null', 'string': 'string'}
    
-
    
-
-
    
-
    
-TYPES = {'array': <function Scalar.<lambda>>, 'bool': <function Scalar.<lambda>>, 'date': <function _is_datetime>, 'datetime': <function _is_datetime>, 'float': <function Scalar.<lambda>>, 'int': <function Scalar.<lambda>>, 'null': <function Scalar.<lambda>>, 'object': <function Scalar.<lambda>>, 'string': <function Scalar.<lambda>>}
    
-
    
-
-
    
-
    
-property jstype
    
-
    Return JavaScript type.
    
-
    
-
-
    
-
-
    
-
    
-class Schema(schema, optional=False, meta='')[source]
    
-
    Bases: pymatgen.db.builders.schema.HasMeta
    
-
    Create with new metadata (which may be empty).
-The metadata should be dict-like (i.e. __getitem__ and __setitem__) or
-be a string in the format “name1: value1, name2: value2, …”, where the
-white space is optional.
    
-
    
-
    Parameters
    
-
    meta (str or dict) – Init with this metadata.
    
-
    
-
    
-
    
-
    
-IS_DICT = 1
    
-
    
-
-
    
-
    
-IS_LIST = 0
    
-
    
-
-
    
-
    
-IS_SCALAR = 2
    
-
    
-
-
    
-
    
-json_schema(**add_keys)[source]
    
-
    Convert our compact schema representation to the standard, but more verbose,
-JSON Schema standard.
    
-
    Example JSON schema: http://json-schema.org/examples.html
-Core standard: http://json-schema.org/latest/json-schema-core.html
    
-
    
-
    Parameters
    
-
    add_keys – Key, default value pairs to add in,
-e.g. description=””
    
-
    
-
    
-
    
-
-
    
-
    
-validate(doc, path='(root)')[source]
    
-
    
-
-
    
-
-
    
-
    
-exception SchemaError[source]
    
-
    Bases: Exception
    
-
    Base class of all errors raised by schema creation or validation.
    
-
    
-
-
    
-
    
-exception SchemaParseError[source]
    
-
    Bases: pymatgen.db.builders.schema.SchemaError
    
-
    
-
-
    
-
    
-exception SchemaPathError[source]
    
-
    Bases: pymatgen.db.builders.schema.SchemaError
    
-
    
-
-
    
-
    
-exception SchemaTypeError(typename)[source]
    
-
    Bases: pymatgen.db.builders.schema.SchemaError
    
-
    
-
-
    
-
    
-add_schemas(path, ext='json')[source]
    
-
    Add schemas from files in ‘path’.
    
-
    
-
    Parameters
    
-
      
-
    • path (str) – Path with schema files. Schemas are named by their file,
-with the extension stripped. e.g., if path is “/tmp/foo”,
-then the schema in “/tmp/foo/bar.json” will be named “bar”.
      • 
-
    • ext (str) – File extension that identifies schema files
      • 
-
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    Raise
    
-
    SchemaPathError, if no such path. SchemaParseError, if a schema
-is not valid JSON.
    
-
    
-
    
-
    
-
-
    
-
    
-get_schema(name)[source]
    
-
    Get schema by name
    
-
    
-
    Parameters
    
-
    name (str) – name of schema
    
-
    
-
    Returns
    
-
    new schema
    
-
    
-
    Return type
    
-
    Schema
    
-
    
-
    Raise
    
-
    KeyError, if schema is not found
    
-
    
-
    
-
    
-
-
    
-
    
-load_schema(file_or_fp)[source]
    
-
    Load schema from file.
    
-
    
-
    Parameters
    
-
    file_or_fp (str, file) – File name or file object
    
-
    
-
    Raise
    
-
    IOError if file cannot be opened or read, ValueError if
-file is not valid JSON or JSON is not a valid schema.
    
-
    
-
    
-
    
-
+
    
+
    pymatgen.db.builders.schema module
    
 
    
-
    
-
    pymatgen.db.builders.util module
    
-
    Common utility functions for the database functions
    
-
    
-
    
-get_builder_log(name)[source]
    
-
    Get a logging object, in the right place in the
-hierarchy, for a given builder.
    
-
    
-
    Parameters
    
-
    name (str) – Builder name, e.g. ‘my_builder’
    
-
    
-
    Returns
    
-
    New logger
    
-
    
-
    Return type
    
-
    logging.Logger
    
-
    
-
    
-
    
-
-
    
-
    
-get_schema_dir(db_version=1)[source]
    
-
    Get path to directory with schemata.
    
-
    
-
    Parameters
    
-
    db_version (int) – Version of the database
    
-
    
-
    Returns
    
-
    Path
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
-
    
-
    
-get_schema_file(db_version=1, db='mg_core', collection='materials')[source]
    
-
    Get file with appropriate schema.
    
-
    
-
    Parameters
    
-
      
-
    • db_version (int) – Version of the database
      • 
-
    • db (str) – Name of database, e.g. ‘mg_core’
      • 
-
    • collection (str) – Name of collection, e.g. ‘materials’
      • 
-
    
-
    
-
    Returns
    
-
    File with schema
    
-
    
-
    Return type
    
-
    file
    
-
    
-
    Raise
    
-
    IOError, if file is not found or not accessible
    
-
    
-
    
-
    
-
-
    
-
    
-get_test_dir(name=None)[source]
    
-
    Get path to subdirectory with test files related
-to a given class.
    
-
    
-
    Parameters
    
-
    name – Name of class
    
-
    
-
    Returns
    
-
    Path
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
+
    
+
    pymatgen.db.builders.util module
    
 
    
-
    
-
    Module contents
    
+
    
+
    Module contents
    
 
    
 
    
 
@@ -1170,11 +98,11 @@ 
    Table of Contents
    
 
  • pymatgen.db.builders package
 
    • 
 
@@ -1182,10 +110,6 @@ 
    Table of Contents
    
   
    Related Topics
    
 
   
    
diff --git a/docs/pymatgen.db.html b/docs/pymatgen.db.html
index 9af1399..b8449ee 100644
--- a/docs/pymatgen.db.html
+++ b/docs/pymatgen.db.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db package — pymatgen-db 2022.3.17 documentation
+    pymatgen.db package — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • pymatgen.db package
    •  
       
     
      
@@ -71,43 +71,148 @@ 
    SubpackagesModule contents
 
 
-
  • pymatgen.db.builders package
-
    • 
-
  • pymatgen.db.vv package
-
    • 
 
 
    
 
 
    
 
    Submodules
    
+
    
+
    
+
    pymatgen.db.config module
    
+
    Database configuration functions.
+Main class is DBConfig, which encapsulates a database configuration
+passed in as a file or object. For example:
    
+
    cfg1 = DBConfig()  # use defaults
+cfg2 = DBConfig("/path/to/myfile.json")  # read from file
+f = open("/other/file.json")
+cfg3 = DBConfig(f)  # read from file object
+# access dict of parsed conf. settings
+settings = cfg1.settings
+
    
+
    
+
    
+
    
+exception ConfigurationFileError(filename, err)[source]
    
+
    Bases: Exception
    
+
    Error for Config File
    
+
    Init for ConfigurationFileError.
    
+
    
+
+
    
+
    
+class DBConfig(config_file=None, config_dict=None)[source]
    
+
    Bases: object
    
+
    Database configuration.
    
+
    Constructor.
+Settings are created from config_dict, if given,
+or parsed config_file, if given, otherwise
+the DEFAULT_FILE is tried and if that is not present
+the DEFAULT_SETTINGS are used without modification.
+:param config_file: Read configuration from this file.
+:type config_file: file or str path
+:param config_dict: Set configuration from this dictionary.
+:raises: ConfigurationFileError if cannot read/parse config_file
    
+
    
+
    
+ALL_SETTINGS = ['host', 'port', 'database', 'collection', 'aliases']
    
+
    
+
+
    
+
    
+DEFAULT_FILE = 'db.json'
    
+
    
+
+
    
+
    
+DEFAULT_PORT = 27017
    
+
    
+
+
    
+
    
+DEFAULT_SETTINGS = [('host', 'localhost'), ('port', 27017), ('database', 'vasp'), ('aliases', {})]
    
+
    
+
+
    
+
    
+property collection
    
+
    Return collection.
    
+
    
+
+
    
+
    
+copy()[source]
    
+
    Return a copy of self (internal settings are copied).
    
+
    
+
+
    
+
    
+property dbname
    
+
    Name of the database.
    
+
    
+
+
    
+
    
+property host
    
+
    Return host
    
+
    
+
+
    
+
    
+property password
    
+
    Return password.
    
+
    
+
+
    
+
    
+property port
    
+
    Return port.
    
+
    
+
+
    
+
    
+property settings
    
+
    Return settings
    
+
    
+
+
    
+
    
+property user
    
+
    Return user.
    
+
    
+
+
    
+
+
    
+
    
+auth_aliases(d)[source]
    
+
    Interpret user/password aliases.
    
+
    
+
+
    
+
    
+get_settings(infile)[source]
    
+
    Read settings from input file.
+:param infile: Input file for JSON settings.
+:type infile: file or str path
+:return: Settings parsed from file
+:rtype: dict
    
+
    
+
+
    
+
    
+normalize_auth(settings, admin=True, readonly=True, readonly_first=False)[source]
    
+
    Transform the readonly/admin user and password to simple user/password,
+as expected by QueryEngine. If return value is true, then
+admin or readonly password will be in keys “user” and “password”.
+:param settings: Connection settings
+:type settings: dict
+:param admin: Check for admin password
+:param readonly: Check for readonly password
+:param readonly_first: Check for readonly password before admin
+:return: Whether user/password were found
+:rtype: bool
    
+
    
+
 
    
 
    
 
    pymatgen.db.creator module
    
@@ -188,7 +293,7 @@ 
    Submodules
 
    
 as_dict()[source]
    
-
    A JSON serializable dict representation of an object.
    
+
    Dict representation.
    
 
    
 
 
    
@@ -207,24 +312,19 @@ 
    Submodules
 
    
 calculate_stability(d)[source]
    
-
    
+
    Calculate the stability (e_above_hull and decomposes_to) for a entry dict.
    
+
    
 
 
    
 
    
 convert(d)[source]
    
-
    
+
    Just return the dict.
    
+
    
 
 
    
 
    
 classmethod from_dict(d)[source]
    
-
    
-
    Parameters
    
-
    d – Dict representation.
    
-
    
-
    Returns
    
-
    MSONable class.
    
-
    
-
    
+
    From dict
    
 
    
 
 
    
@@ -302,7 +402,8 @@ 
    Submodules
 
    
 get_basic_analysis_and_error_checks(d, max_force_threshold=0.5, volume_change_threshold=0.2)[source]
    
-
    
+
    Generate basic analysis and error checks data for a run.
    
+
    
 
 
    
 
    
@@ -341,349 +442,6 @@ 
    Submodules
-
    pymatgen.db.dbconfig module
    
-
    Database configuration functions.
    
-
    Main class is DBConfig, which encapsulates a database configuration
-passed in as a file or object. For example:
    
-
    cfg1 = DBConfig()  # use defaults
-cfg2 = DBConfig("/path/to/myfile.json")  # read from file
-f = open("/other/file.json")
-cfg3 = DBConfig(f)  # read from file object
-# access dict of parsed conf. settings
-settings = cfg1.settings
-
    
-
    
-
    
-
    
-exception ConfigurationFileError(filename, err)[source]
    
-
    Bases: Exception
    
-
    
-
-
    
-
    
-class DBConfig(config_file=None, config_dict=None)[source]
    
-
    Bases: object
    
-
    Database configuration.
    
-
    Constructor.
    
-
    Settings are created from config_dict, if given,
-or parsed config_file, if given, otherwise
-the DEFAULT_FILE is tried and if that is not present
-the DEFAULT_SETTINGS are used without modification.
    
-
    
-
    Parameters
    
-
      
-
    • config_file (file or str path) – Read configuration from this file.
      • 
-
    • config_dict – Set configuration from this dictionary.
      • 
-
    
-
    
-
    Raises
    
-
    ConfigurationFileError if cannot read/parse config_file
    
-
    
-
    
-
    
-
    
-ALL_SETTINGS = ['host', 'port', 'database', 'collection', 'aliases']
    
-
    
-
-
    
-
    
-DEFAULT_FILE = 'db.json'
    
-
    
-
-
    
-
    
-DEFAULT_PORT = 27017
    
-
    
-
-
    
-
    
-DEFAULT_SETTINGS = [('host', 'localhost'), ('port', 27017), ('database', 'vasp'), ('aliases', {})]
    
-
    
-
-
    
-
    
-property collection
    
-
    
-
-
    
-
    
-copy()[source]
    
-
    Return a copy of self (internal settings are copied).
    
-
    
-
-
    
-
    
-property dbname
    
-
    Name of the database.
    
-
    
-
-
    
-
    
-property host
    
-
    
-
-
    
-
    
-property password
    
-
    
-
-
    
-
    
-property port
    
-
    
-
-
    
-
    
-property settings
    
-
    
-
-
    
-
    
-property user
    
-
    
-
-
    
-
-
    
-
    
-auth_aliases(d)[source]
    
-
    Interpret user/password aliases.
    
-
    
-
-
    
-
    
-get_settings(infile)[source]
    
-
    Read settings from input file.
    
-
    
-
    Parameters
    
-
    infile (file or str path) – Input file for JSON settings.
    
-
    
-
    Returns
    
-
    Settings parsed from file
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    
-
    
-
-
    
-
    
-normalize_auth(settings, admin=True, readonly=True, readonly_first=False)[source]
    
-
    Transform the readonly/admin user and password to simple user/password,
-as expected by QueryEngine. If return value is true, then
-admin or readonly password will be in keys “user” and “password”.
    
-
    
-
    Parameters
    
-
      
-
    • settings (dict) – Connection settings
      • 
-
    • admin – Check for admin password
      • 
-
    • readonly – Check for readonly password
      • 
-
    • readonly_first – Check for readonly password before admin
      • 
-
    
-
    
-
    Returns
    
-
    Whether user/password were found
    
-
    
-
    Return type
    
-
    bool
    
-
    
-
    
-
    
-
-
    
-
    
-
    pymatgen.db.dbgroup module
    
-
    Create and access groups of databases,
-each configured from different settings.
    
-
    
-
    
-class ConfigGroup(qe_class=<class 'pymatgen.db.query_engine.QueryEngine'>)[source]
    
-
    Bases: object
    
-
    Convenient storage and access to a group
-of database configurations.
    
-
    Will automatically instantiate these configurations,
-as query engines, on-demand.
    
-
    
-
    
-SEP = '.'
    
-
    
-
-
    
-
    
-add(name, cfg, expand=False)[source]
    
-
    Add a configuration object.
    
-
    
-
    Parameters
    
-
      
-
    • name – Name for later retrieval
      • 
-
    • cfg – Configuration object
      • 
-
    • expand – Flag for adding sub-configs for each sub-collection.
-See discussion in method doc.
      • 
-
    
-
    
-
    Returns
    
-
    self, for chaining
    
-
    
-
    Raises
    
-
    CreateQueryEngineError (only if expand=True)
    
-
    
-
    
-
    
-
-
    
-
    
-add_path(path, pattern='*.json')[source]
    
-
    Add configuration file(s)
-in path. The path can be a single file or a directory.
-If path is a directory, then pattern
-(Unix glob-style) will be used to get a list of all config
-files in the directory.
    
-
    The name given to each file is the database name
-and collection name (if any) combined with a ‘.’.
    
-
    
-
    Parameters
    
-
    path – File or directory name
    
-
    
-
    Returns
    
-
    self, for chaining
    
-
    
-
    
-
    
-
-
    
-
    
-expand(name)[source]
    
-
    Expand config for name by adding a sub-configuration for every
-dot-separated collection “below” the given one (or all, if none given).
    
-
    
-
    For example, for a database ‘mydb’ with collections
    [‘spiderman.amazing’, ‘spiderman.spectacular’, ‘spiderman2’]
    
-
    
-
    and a configuration
    {‘host’:’foo’, ‘database’:’mydb’, ‘collection’:’spiderman’}
    
-
    
-
    
-
    then expand(“mydb.spiderman”) would add keys for ‘spiderman.amazing’
-and ‘spiderman.spectacular’, but not ‘spiderman2’.
    
-
    
-
    Parameters
    
-
    name (basestring) – Name, or glob-style pattern, for DB configurations.
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    Raises
    
-
    KeyError (if no such configuration)
    
-
    
-
    
-
    
-
-
    
-
    
-keys()[source]
    
-
    
-
-
    
-
    
-set_prefix(prefix=None)[source]
    
-
    Set prefix to use as a namespace for item lookup.
-A dot (.) will be automatically added to the given string.
    
-
    
-
    Parameters
    
-
    prefix – Prefix, or None to unset
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
    
-uncache(name)[source]
    
-
    Remove all created query engines that match name from
-the cache (this disconnects from MongoDB, which is the point).
    
-
    
-
    Parameters
    
-
    name – Name used for add(), or pattern
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-exception CreateQueryEngineError(cls, settings, err)[source]
    
-
    Bases: Exception
    
-
    
-
-
    
-
    
-class RegexDict[source]
    
-
    Bases: dict
    
-
    Extend standard dict to include
-a function that finds values based on a
-regular expression for the key. For example:
    
-
    
-
    d = RegexDict(tweedledee=1, tweedledum=2)
    
-
    
-
    
-
    
-re_get(pattern)[source]
    
-
    Return values whose key matches pattern
    
-
    
-
    Parameters
    
-
    pattern – Regular expression
    
-
    
-
    Returns
    
-
    Found values, as a dict.
    
-
    
-
    
-
    
-
-
    
-
    
-re_keys(pattern)[source]
    
-
    Find keys matching pattern.
    
-
    
-
    Parameters
    
-
    pattern – Regular expression
    
-
    
-
    Returns
    
-
    Matching keys or empty list
    
-
    
-
    Return type
    
-
    list
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-create_query_engine(config, clazz)[source]
    
-
    Create and return new query engine object from the
-given DBConfig object.
    
-
    
-
    Parameters
    
-
      
-
    • config (dbconfig.DBConfig) – Database configuration
      • 
-
    • clazz (class) – Class to use for creating query engine. Should
-act like query_engine.QueryEngine.
      • 
-
    
-
    
-
    Returns
    
-
    New query engine
    
-
    
-
    
-
    
-
 
    
 
    
 
    pymatgen.db.query_engine module
    
@@ -811,7 +569,8 @@ 
    Submodules
 
    
 property collection_name
    
-
    
+
    Returns collection name.
    
+
    
 
 
    
 
    
@@ -1010,20 +769,6 @@ 
    Submodules
-
    
-set_collection(collection)[source]
    
-
    To Be Deprecated: this should be replaced with the @property collection_name
    
-
    Switch to another collection. Note that you may have to set the
-aliases and default properties via set_aliases_and_defaults if the
-schema of the new collection differs from the current collection.
    
-
    
-
    Parameters
    
-
    collection – Name of collection.
    
-
    
-
    
-
    
-
 
 
 
    
@@ -1052,7 +797,8 @@ 
    Submodules
 
    
 clone()[source]
    
-
    
+
    Return a clone of the QueryListResults.
    
+
    
 
 
 
@@ -1080,7 +826,8 @@ 
    Submodules
 
    
 clone()[source]
    
-
    
+
    Provide a clone of the QueryResults.
    
+
    
 
 
    
 
    
@@ -1098,6 +845,7 @@ 
    Submodules
 class MongoJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
    
 
    Bases: json.encoder.JSONEncoder
    
+
    JSON encoder to support ObjectIDs and datetime used in Mongo.
    
 
    Constructor for JSONEncoder, with sensible defaults.
    
 
    If skipkeys is false, then it is a TypeError to attempt
 encoding of keys that are not str, int, float or None.  If
@@ -1107,7 +855,7 @@ 
    Submodules
 
    
 default(o)[source]
    
-
    Implement this method in a subclass such that it returns
-a serializable object for o, or calls the base implementation
-(to raise a TypeError).
    
-
    For example, to support arbitrary iterators, you could
-implement default like this:
    
-
    def default(self, o):
-    try:
-        iterable = iter(o)
-    except TypeError:
-        pass
-    else:
-        return list(iterable)
-    # Let the base class default method raise the TypeError
-    return JSONEncoder.default(self, o)
-
    
-
    
+
    Override default to support ObjectID and datetime.
    
 
    
 
 
@@ -1154,55 +887,32 @@ 
    Submodules
 collection_keys(coll, sep='.')[source]
 
    Get a list of all (including nested) keys in a collection.
-Examines the first document in the collection.
    
-
    
-
    Parameters
    
-
    sep – Separator for nested keys
    
-
    
-
    Returns
    
-
    List of str
    
-
    
-
    
-
    
-
-
    
-
    
-csv_dict(d)[source]
    
-
    Format dict to a string with comma-separated values.
    
-
    
-
-
    
-
    
-csv_list(l)[source]
    
-
    Format list to a string with comma-separated values.
    
+Examines the first document in the collection.
+:param sep: Separator for nested keys
+:return: List of str
    
 
    
 
 
    
 
    
 get_collection(config_file, admin=False, settings=None)[source]
    
-
    
+
    Get a collection from a config file.
+:param config_file Path to filename
+:param admin Whether to use admin credentials. Default to False.
+:param settings Whether to override settings or obtain from config file (None).
    
+
    
 
 
    
 
    
 get_database(config_file=None, settings=None, admin=False, **kwargs)[source]
    
-
    
+
    Get a database object from a config file.
    
+
    
 
 
    
 
    
 get_settings(config_file)[source]
    
-
    
-
-
    
-
    
-kvp_dict(d)[source]
    
-
    Format dict to key=value pairs.
    
+
    Get settings from file.
    
 
    
 
-
    
-
    
-quotable(v)[source]
    
-
    
-
 
    
 
    
 
    Module contents
    
@@ -1228,9 +938,8 @@ 
    Table of Contents
    
 
  • pymatgen.db package
     
    •   
@@ -63,1275 +58,20 @@ 
    Subpackages
 
    Submodules
    
 
-
    
-
    pymatgen.db.vv.diff module
    
-
    Diff collections, as sets
    
-
    
-
    
-class Delta(s)[source]
    
-
    Bases: object
    
-
    Delta between two properties.
    
-
    
-
    Syntax:
    +-       Change in sign, 0 not included
-+-=      Change in sign, + to 0 or - to 0 included
-+-X      abs(new - old) > X
-+X-Y     (new - old) > X or (old - new) > Y
-+-X=     abs(new - old) >= X
-+X-Y=    (new - old) >= X or (old - new) >= Y
-+X[=]   Just look in ‘+’ direction
--Y[=]   Just look in ‘-’ direction
-…%     Instead of (v2 - v1), use 100*(v2 - v1)/v1
    
-
    
-
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
    s (str) – Expression string
    
-
    
-
    Raises
    
-
    ValueError if it doesn’t match the syntax
    
-
    
-
    
-
    
-
    
-as_json()[source]
    
-
    
-
-
    
-
    
-cmp(old, new)[source]
    
-
    Compare numeric values with delta expression.
    
-
    Returns True if delta matches (is as large or larger than) this class’ expression.
    
-
    Delta is computed as (new - old).
    
-
    
-
    Parameters
    
-
      
-
    • old (float) – Old value
      • 
-
    • new (float) – New value
      • 
-
    
-
    
-
    Returns
    
-
    True if delta between old and new is large enough, False otherwise
    
-
    
-
    Return type
    
-
    bool
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class Differ(key='_id', props=None, info=None, fltr=None, deltas=None)[source]
    
-
    Bases: object
    
-
    Calculate difference between two collections, based solely on a
-selected key.
    
-
    As noted in diff(), this will not work with huge datasets, as it stores
-all the keys in memory in order to do a “set difference” using Python sets.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • key – Field to use for identifying records
      • 
-
    • props – List of fields to use for matching records
      • 
-
    • info – List of extra fields to retrieve from (and show) for each record.
      • 
-
    • fltr – Filter for records, a MongoDB query expression
      • 
-
    • deltas (dict) – {prop: delta} to check. ‘prop’ is a string, ‘delta’ is an instance of Delta.
-Any key for ‘prop’ not in parameter ‘props’ will get added.
      • 
-
    
-
    
-
    Raise
    
-
    ValueError if some delta does not parse.
    
-
    
-
    
-
    
-
    
-CHANGED = 'different'
    
-
    Keys in result dictionary.
    
-
    
-
-
    
-
    
-CHANGED_DELTA = 'delta'
    
-
    
-
-
    
-
    
-CHANGED_MATCH_DELTA = 'delta'
    
-
    
-
-
    
-
    
-CHANGED_MATCH_EXACT = 'exact'
    
-
    
-
-
    
-
    
-CHANGED_MATCH_KEY = 'match type'
    
-
    CHANGED result fields
    
-
    
-
-
    
-
    
-CHANGED_NEW = 'new'
    
-
    
-
-
    
-
    
-CHANGED_OLD = 'old'
    
-
    
-
-
    
-
    
-MISSING = 'missing'
    
-
    Keys in result dictionary.
    
-
    
-
-
    
-
    
-NEW = 'additional'
    
-
    Keys in result dictionary.
    
-
    
-
-
    
-
    
-NO_PROPERTY = '__MISSING__'
    
-
    for missing property
    
-
    
-
-
    
-
    
-diff(c1, c2, only_missing=False, only_values=False, allow_dup=False)[source]
    
-
    Perform a difference between the 2 collections.
-The first collection is treated as the previous one, and the second
-is treated as the new one.
    
-
    Note: this is not ‘big data’-ready; we assume all the records can fit in memory.
    
-
    
-
    Parameters
    
-
      
-
    • c1 (str or QueryEngine) – Collection (1) config file, or QueryEngine object
      • 
-
    • c2 (str or QueryEngine) – Collection (2) config file, or QueryEngine object
      • 
-
    • only_missing – Only find and return self.MISSING; ignore ‘new’ keys
      • 
-
    • only_values – Only find and return self.CHANGED; ignore new or missing keys
      • 
-
    • allow_dup – Allow duplicate keys, otherwise fail with ValueError
      • 
-
    
-
    
-
    Returns
    
-
    dict with keys self.MISSING, self.NEW (unless only_missing is True), & self.CHANGED,
-each a list of records with the key and
-any other fields given to the constructor ‘info’ argument.
-The meaning is: ‘missing’ are keys that are in c1 not found in c2
-‘new’ is keys found in c2 that are not found in c1, and ‘changed’ are records
-with the same key that have different ‘props’ values.
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class IID[source]
    
-
    Bases: object
    
-
    
-
    
-classmethod next()[source]
    
-
    
-
-
    
-
+
    
+
    pymatgen.db.vv.diff module
    
 
    
-
    
-
    pymatgen.db.vv.report module
    
-
    Description.
    
-
    
-
    
-class DiffFormatter(meta, key=None)[source]
    
-
    Bases: object
    
-
    Base class for formatting a ‘diff’ report.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • meta (dict) – Report metadata, must have the following keys:
-- start_time, end_time: string repr of report gen. times
-- elapsed: float #sec for end_time - start_time
-- db1, db2: string repr of 2 input database/collections.
      • 
-
    • key (str) – Record key field
      • 
-
    
-
    
-
    
-
    
-
    
-TITLE = 'Materials Project Database Diff Report'
    
-
    
-
-
    
-
    
-format(result)[source]
    
-
    Format a report from a result object.
    
-
    
-
    Returns
    
-
    Report body
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
-
    
-
    
-ordered_cols(columns, section)[source]
    
-
    Return ordered list of columns, from given columns and the name of the section
    
-
    
-
-
    
-
    
-result_subsets(rs)[source]
    
-
    Break a result set into subsets with the same keys.
    
-
    
-
    Parameters
    
-
    rs (list of dict) – Result set, rows of a result as a list of dicts
    
-
    
-
    Returns
    
-
    A set with distinct keys (tuples), and a dict, by these tuples, of max. widths for each column
    
-
    
-
    
-
    
-
-
    
-
    
-sort_rows(rows, section)[source]
    
-
    Sort the rows, as appropriate for the section.
    
-
    
-
    Parameters
    
-
      
-
    • rows – List of tuples (all same length, same values in each position)
      • 
-
    • section – Name of section, should match const in Differ class
      • 
-
    
-
    
-
    Returns
    
-
    None; rows are sorted in-place
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class DiffHtmlFormatter(meta, url=None, email_mode=False, **kwargs)[source]
    
-
    Bases: pymatgen.db.vv.report.DiffFormatter
    
-
    Format an HTML diff report.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • meta – see superclass
      • 
-
    • url (str) – Optional URL to create hyperlink for keys
      • 
-
    
-
    
-
    
-
    
-
    
-DIFF_CSS = ['.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
    
-
    
-
-
    
-
    
-css = ["html { font-family: 'Helvetica Neue', Helvetica, Arial, sans-serif; }", 'body { margin: 2em;}', 'table { margin-top: 1em; clear: both; border: 0;}', 'dl, dt, dd { float: left; }', 'dl, dt { clear: both; }', 'dt { width: 8em; font-weight: 700; }', 'dd { width: 32em; }', 'tr:nth-child(even) { background-color: #E9E9E9; }', 'tr:nth-child(odd) { background-color: #E9E9E9; }', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: black; margin: 0; font-weight: 300;}', 'h1, h2, h3 { clear: both; margin: 0; padding: 0; }', 'h1 { font-size: 18; color: rgb(44, 62, 80); }', 'h2 { font-size: 14; color: black; }', '.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
    
-
    
-
-
    
-
    
-format(result)[source]
    
-
    Generate HTML report.
    
-
    
-
    Returns
    
-
    Report body
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
-
    
-
    
-style(css_class, elt)[source]
    
-
    
-
-
    
-
    
-styles = {'content': {'_': 'padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3', 'h2': 'color: #2C3E50; font-size: 16px', 'section': 'padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px'}, 'header': {'em': 'color: #4169E1; font-style: normal', 'h1': 'color: #165F4B; font-size: 20; text-align: left; margin-left: 20px', 'p': 'color: #666666; margin-left: 20px; height: 12px'}, 'table': {'table': 'margin-top: 1em; clear: both; border: 0', 'td': 'padding: 0.2em 0.5em', 'th': 'text-align: left;  color: white; margin: 0; padding: 0.2em 0.5em', 'tr1': 'background-color: #778899; font-weight: 500', 'tr_even': 'background-color: white', 'tr_odd': 'background-color: #F5F5F5'}}
    
-
    
-
-
    
-
-
    
-
    
-class DiffJsonFormatter(meta, pretty=False, **kwargs)[source]
    
-
    Bases: pymatgen.db.vv.report.DiffFormatter
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • meta – see superclass
      • 
-
    • pretty (bool) – Indented format
      • 
-
    
-
    
-
    
-
    
-
    
-class Encoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
    
-
    Bases: json.encoder.JSONEncoder
    
-
    Constructor for JSONEncoder, with sensible defaults.
    
-
    If skipkeys is false, then it is a TypeError to attempt
-encoding of keys that are not str, int, float or None.  If
-skipkeys is True, such items are simply skipped.
    
-
    If ensure_ascii is true, the output is guaranteed to be str
-objects with all incoming non-ASCII characters escaped.  If
-ensure_ascii is false, the output can contain non-ASCII characters.
    
-
    If check_circular is true, then lists, dicts, and custom encoded
-objects will be checked for circular references during encoding to
-prevent an infinite recursion (which would cause an OverflowError).
-Otherwise, no such check takes place.
    
-
    If allow_nan is true, then NaN, Infinity, and -Infinity will be
-encoded as such.  This behavior is not JSON specification compliant,
-but is consistent with most JavaScript based encoders and decoders.
-Otherwise, it will be a ValueError to encode such floats.
    
-
    If sort_keys is true, then the output of dictionaries will be
-sorted by key; this is useful for regression tests to ensure
-that JSON serializations can be compared on a day-to-day basis.
    
-
    If indent is a non-negative integer, then JSON array
-elements and object members will be pretty-printed with that
-indent level.  An indent level of 0 will only insert newlines.
-None is the most compact representation.
    
-
    If specified, separators should be an (item_separator, key_separator)
-tuple.  The default is (’, ‘, ‘: ‘) if indent is None and
-(‘,’, ‘: ‘) otherwise.  To get the most compact JSON representation,
-you should specify (‘,’, ‘:’) to eliminate whitespace.
    
-
    If specified, default is a function that gets called for objects
-that can’t otherwise be serialized.  It should return a JSON encodable
-version of the object or raise a TypeError.
    
-
    
-
    
-default(o)[source]
    
-
    Implement this method in a subclass such that it returns
-a serializable object for o, or calls the base implementation
-(to raise a TypeError).
    
-
    For example, to support arbitrary iterators, you could
-implement default like this:
    
-
    def default(self, o):
-    try:
-        iterable = iter(o)
-    except TypeError:
-        pass
-    else:
-        return list(iterable)
-    # Let the base class default method raise the TypeError
-    return JSONEncoder.default(self, o)
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-document(result)[source]
    
-
    Build dict for MongoDB, expanding result keys as we go.
    
-
    
-
-
    
-
    
-format(result)[source]
    
-
    Format a report from a result object.
    
-
    
-
    Returns
    
-
    Report body
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
-
    
-
    
-will_copy()[source]
    
-
    
-
-
    
-
-
    
-
    
-class DiffTextFormatter(meta, key=None)[source]
    
-
    Bases: pymatgen.db.vv.report.DiffFormatter
    
-
    Format a plain-text diff report.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • meta (dict) – Report metadata, must have the following keys:
-- start_time, end_time: string repr of report gen. times
-- elapsed: float #sec for end_time - start_time
-- db1, db2: string repr of 2 input database/collections.
      • 
-
    • key (str) – Record key field
      • 
-
    
-
    
-
    
-
    
-
    
-format(result)[source]
    
-
    Generate plain text report.
    
-
    
-
    Returns
    
-
    Report body
    
-
    
-
    Return type
    
-
    str
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class Emailer(sender='me@localhost', recipients=('you@remote.host',), subject='Report', server='localhost', port=None, **kwargs)[source]
    
-
    Bases: pymatgen.db.vv.util.DoesLogging
    
-
    Send a report to an email recipient.
    
-
    Send reports as email.
    
-
    
-
    Param
    
-
    sender Sender of the email
    
-
    
-
    Param
    
-
    recipients List of _recipients of the email
    
-
    
-
    Param
    
-
    subject Email _subject line
    
-
    
-
    Param
    
-
    server SMTP server host
    
-
    
-
    Param
    
-
    port SMTP server port (None for default)
    
-
    
-
    
-
    
-
    
-send(text, fmt)[source]
    
-
    Send the email message.
    
-
    
-
    Parameters
    
-
      
-
    • text (str) – The text to send
      • 
-
    • fmt (str) – The name of the format of the text
      • 
-
    
-
    
-
    Returns
    
-
    Number of recipients it was sent to
    
-
    
-
    Return type
    
-
    int
    
-
    
-
    
-
    
-
-
    
-
    
-property subject
    
-
    
-
-
    
-
-
    
-
    
-class HTMLFormatter(line_sep='\n', id_column=0, css=None)[source]
    
-
    Bases: object
    
-
    Format a report as HTML.
    
-
    
-
    
-format(report)[source]
    
-
    
-
-
    
-
-
    
-
    
-class Header(title='')[source]
    
-
    Bases: object
    
-
    Base header class.
    
-
    
-
    
-add(key, value)[source]
    
-
    
-
-
    
-
    
-as_dict()[source]
    
-
    
-
-
    
-
    
-get(key)[source]
    
-
    
-
-
    
-
-
    
-
    
-class JSONFormatter(id_column=0, indent=2)[source]
    
-
    Bases: object
    
-
    Format a report as JSON.
    
-
    
-
    
-format(report)[source]
    
-
    
-
-
    
-
-
    
-
    
-class MarkdownFormatter(id_column=0)[source]
    
-
    Bases: object
    
-
    Format a report as markdown
    
-
    
-
    
-format(report)[source]
    
-
    
-
-
    
-
-
    
-
    
-class Report(header)[source]
    
-
    Bases: object
    
-
    Create blank report, with a header.
    
-
    
-
    Parameters
    
-
    header (Header) – Report header
    
-
    
-
    
-
    
-
    
-add_section(section)[source]
    
-
    
-
-
    
-
    
-property header
    
-
    
-
-
    
-
    
-is_empty()[source]
    
-
    
-
-
    
-
-
    
-
    
-exception ReportBackupError[source]
    
-
    Bases: Exception
    
-
    
-
-
    
-
    
-class ReportHeader(title='')[source]
    
-
    Bases: pymatgen.db.vv.report.Header
    
-
    Header for entire report.
    
-
    
-
-
    
-
    
-class ReportJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
    
-
    Bases: pymatgen.db.util.MongoJSONEncoder
    
-
    Constructor for JSONEncoder, with sensible defaults.
    
-
    If skipkeys is false, then it is a TypeError to attempt
-encoding of keys that are not str, int, float or None.  If
-skipkeys is True, such items are simply skipped.
    
-
    If ensure_ascii is true, the output is guaranteed to be str
-objects with all incoming non-ASCII characters escaped.  If
-ensure_ascii is false, the output can contain non-ASCII characters.
    
-
    If check_circular is true, then lists, dicts, and custom encoded
-objects will be checked for circular references during encoding to
-prevent an infinite recursion (which would cause an OverflowError).
-Otherwise, no such check takes place.
    
-
    If allow_nan is true, then NaN, Infinity, and -Infinity will be
-encoded as such.  This behavior is not JSON specification compliant,
-but is consistent with most JavaScript based encoders and decoders.
-Otherwise, it will be a ValueError to encode such floats.
    
-
    If sort_keys is true, then the output of dictionaries will be
-sorted by key; this is useful for regression tests to ensure
-that JSON serializations can be compared on a day-to-day basis.
    
-
    If indent is a non-negative integer, then JSON array
-elements and object members will be pretty-printed with that
-indent level.  An indent level of 0 will only insert newlines.
-None is the most compact representation.
    
-
    If specified, separators should be an (item_separator, key_separator)
-tuple.  The default is (’, ‘, ‘: ‘) if indent is None and
-(‘,’, ‘: ‘) otherwise.  To get the most compact JSON representation,
-you should specify (‘,’, ‘:’) to eliminate whitespace.
    
-
    If specified, default is a function that gets called for objects
-that can’t otherwise be serialized.  It should return a JSON encodable
-version of the object or raise a TypeError.
    
-
    
-
    
-default(o)[source]
    
-
    Implement this method in a subclass such that it returns
-a serializable object for o, or calls the base implementation
-(to raise a TypeError).
    
-
    For example, to support arbitrary iterators, you could
-implement default like this:
    
-
    def default(self, o):
-    try:
-        iterable = iter(o)
-    except TypeError:
-        pass
-    else:
-        return list(iterable)
-    # Let the base class default method raise the TypeError
-    return JSONEncoder.default(self, o)
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class ReportSection(header, body=None)[source]
    
-
    Bases: pymatgen.db.vv.report.Report
    
-
    Section within a report, with data.
    
-
    Create new report section, initialized with header and body.
    
-
    
-
    Parameters
    
-
      
-
    • header (SectionHeader) – The header for the section
      • 
-
    • body (Table) – The body of the section, or None if this is a container for sub-sections
      • 
-
    
-
    
-
    
-
    
-
    
-property body
    
-
    
-
-
    
-
-
    
-
    
-class SectionHeader(title='')[source]
    
-
    Bases: pymatgen.db.vv.report.Header
    
-
    Header for one section of a report.
    
-
    
-
-
    
-
    
-class Table(colnames)[source]
    
-
    Bases: object
    
-
    Table of values.
    
-
    
-
    
-add(values)[source]
    
-
    
-
-
    
-
    
-property column_names
    
-
    
-
-
    
-
    
-property column_widths
    
-
    
-
-
    
-
    
-property ncol
    
-
    
-
-
    
-
    
-property nrow
    
-
    
-
-
    
-
    
-sortby(name_or_index)[source]
    
-
    
-
-
    
-
    
-property values
    
-
    
-
-
    
-
-
    
-
    
-css_minify(s)[source]
    
-
    
-
+
    
+
    pymatgen.db.vv.report module
    
 
    
-
    
-
    pymatgen.db.vv.util module
    
-
    Utility functions and classes for validation.
    
-
    
-
    
-class DoesLogging(name=None)[source]
    
-
    Bases: object
    
-
    Mix-in class that creates the attribute ‘log’, setting its qualified
-name to the name of the module and class.
    
-
    
-
-
    
-
    
-class ElapsedTime[source]
    
-
    Bases: object
    
-
    
-
-
    
-
    
-class JsonWalker(value_transform=None, dict_transform=None)[source]
    
-
    Bases: object
    
-
    Walk a dict, transforming.
-Used for JSON formatting.
    
-
    Constructor.
    
-
    
-
    Parameters
    
-
      
-
    • value_transform (function taking a single arg (the value)) – Apply this function to each value in a list or dict.
      • 
-
    • dict_transform (function taking a single arg (the dict)) – Apply this function to each dict
      • 
-
    
-
    
-
    
-
    
-
    
-static dict_expand(o)[source]
    
-
    Expand keys in a dict with ‘.’ in them into
-sub-dictionaries, e.g.
    
-
    {‘a.b.c’: ‘foo’} ==> {‘a’: {‘b’: {‘c’: ‘foo’}}}
    
-
    
-
-
    
-
    
-static value_json(o)[source]
    
-
    Apply as_json() method on object to get value,
-otherwise return object itself as the value.
    
-
    
-
-
    
-
    
-walk(o)[source]
    
-
    Walk a dict & transform.
    
-
    
-
-
    
-
-
    
-
    
-class Timing(name='event', elapsed=None, log=None, level=10, **kwargs)[source]
    
-
    Bases: object
    
-
    Perform and report timings using the ‘with’ keyword.
    
-
    
-
    For example:
    
-
    with Timing(‘foo’, info=’bar’):
    do_foo1()
-do_foo2()
    
-
    
-
    
-
    
-
    
-
    
-
-
    
-
    
-class YamlConfig(option_strings, dest, nargs=None, const=None, default=None, type=None, choices=None, required=False, help=None, metavar=None)[source]
    
-
    Bases: argparse.Action
    
-
    Populate arguments with YAML file contents.
    
-
    
-
    Adapted from:
    http://code.activestate.com/recipes/577918-filling-command-line-arguments-with-a-file/
    
-
    
-
    
-
    
-
-
    
-
    
-args_kvp_nodup(s)[source]
    
-
    Parse argument string as key=value pairs separated by commas.
    
-
    
-
    Parameters
    
-
    s – Argument string
    
-
    
-
    Returns
    
-
    Parsed value
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    Raises
    
-
    ValueError for format violations or a duplicated key.
    
-
    
-
    
-
    
-
-
    
-
    
-args_list(s)[source]
    
-
    Parse argument string as list of values separated by commas.
    
-
    
-
    Parameters
    
-
    s – Argument string
    
-
    
-
    Returns
    
-
    Parsed value
    
-
    
-
    Return type
    
-
    list
    
-
    
-
    
-
    
-
-
    
-
    
-letter_num(x, letter='A')[source]
    
-
    
-
-
    
-
    
-total_size(o, handlers={}, verbose=False, count=False)[source]
    
-
    Returns the approximate memory footprint an object and all of its contents.
    
-
    Automatically finds the contents of the following builtin containers and
-their subclasses:  tuple, list, deque, dict, set and frozenset.
-To search other containers, add handlers to iterate over their contents:
    
-
    
-
    
-
    handlers = {SomeContainerClass: iter,
    OtherContainerClass: OtherContainerClass.get_elements}
    
-
    
-
    
-
    
-
    Source: http://code.activestate.com/recipes/577504/ (r3)
    
-
    
-
+
    
+
    pymatgen.db.vv.util module
    
 
    
-
    
-
    pymatgen.db.vv.validate module
    
-
    Collection validator
    
-
    
-
    
-class ConstraintSpec(spec)[source]
    
-
    Bases: pymatgen.db.vv.util.DoesLogging
    
-
    Specification of a set of constraints for a collection.
    
-
    Create specification from a configuration.
    
-
    
-
    Parameters
    
-
    spec (dict) – Configuration for a single collection
    
-
    
-
    Raise
    
-
    ValueError if specification is wrong
    
-
    
-
    
-
    
-
    
-CONSTRAINT_SECT = 'constraints'
    
-
    
-
-
    
-
    
-FILTER_SECT = 'filter'
    
-
    
-
-
    
-
    
-SAMPLE_SECT = 'sample'
    
-
    
-
-
    
-
-
    
-
    
-class ConstraintSpecSection(fltr, constraints, sample)[source]
    
-
    Bases: object
    
-
    
-
    
-property constraints
    
-
    
-
-
    
-
    
-property filters
    
-
    
-
-
    
-
    
-get_key()[source]
    
-
    
-
-
    
-
    
-property sampler
    
-
    
-
-
    
-
-
    
-
    
-class ConstraintViolation(constraint, value, expected)[source]
    
-
    Bases: object
    
-
    A single constraint violation, with no metadata.
    
-
    Create new constraint violation
    
-
    
-
    Parameters
    
-
    constraint (Constraint) – The constraint that was violated
    
-
    
-
    
-
    
-
    
-property expected_value
    
-
    
-
-
    
-
    
-property field
    
-
    
-
-
    
-
    
-property got_value
    
-
    
-
-
    
-
    
-property op
    
-
    
-
-
    
-
-
    
-
    
-class ConstraintViolationGroup[source]
    
-
    Bases: object
    
-
    A group of constraint violations with metadata.
    
-
    Create an empty object.
    
-
    
-
    
-add_violations(violations, record=None)[source]
    
-
    Add constraint violations and associated record.
    
-
    
-
    Parameters
    
-
      
-
    • violations (list(ConstraintViolation)) – List of violations
      • 
-
    • record (dict) – Associated record
      • 
-
    
-
    
-
    Return type
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-exception DBError[source]
    
-
    Bases: Exception
    
-
    
-
-
    
-
    
-class NullConstraintViolation[source]
    
-
    Bases: pymatgen.db.vv.validate.ConstraintViolation
    
-
    Empty constraint violation, for when there are no constraints.
    
-
    Create new constraint violation
    
-
    
-
    Parameters
    
-
    constraint (Constraint) – The constraint that was violated
    
-
    
-
    
-
    
-
-
    
-
    
-class ProgressMeter(num, fmt)[source]
    
-
    Bases: object
    
-
    Simple progress tracker
    
-
    
-
    
-property count
    
-
    
-
-
    
-
    
-set_subject(subj)[source]
    
-
    
-
-
    
-
    
-update(*args)[source]
    
-
    
-
-
    
-
-
    
-
    
-class Projection[source]
    
-
    Bases: object
    
-
    Fields on which to project the query results.
    
-
    
-
    
-add(field, op=None, val=None)[source]
    
-
    Update report fields to include new one, if it doesn’t already.
    
-
    
-
    Parameters
    
-
      
-
    • field (Field) – The field to include
      • 
-
    • op (ConstraintOperator) – Operation
      • 
-
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
    
-to_mongo()[source]
    
-
    Translate projection to MongoDB query form.
    
-
    
-
    Returns
    
-
    Dictionary to put into a MongoDB JSON query
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class PythonMethod(text)[source]
    
-
    Bases: object
    
-
    Encapsulate an external Python method that will be run on our target
-MongoDB collection to perform arbitrary types of validation.
    
-
    Create new instance from a raw constraint string.
    
-
    
-
    Raises
    
-
    ValidatorSyntaxerror
    
-
    
-
    
-
    
-
    
-BAD_CONSTRAINT_ERR = 'Invalid constraint (must be: @<method> [<param> ..])'
    
-
    
-
-
    
-
    
-CANNOT_COMBINE_ERR = 'Call to a Python method cannot be combined '
    
-
    with any other constraints
    
-
    
-
-
    
-
    
-classmethod constraint_is_method(text)[source]
    
-
    Check from the text of the constraint whether it is
-a Python method, as opposed to a ‘normal’ constraint.
    
-
    
-
    Returns
    
-
    True if it is, False if not
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class Sampler(min_items=0, max_items=1000000000.0, p=1.0, distrib=1, **kw)[source]
    
-
    Bases: pymatgen.db.vv.util.DoesLogging
    
-
    Randomly sample a proportion of the full collection.
    
-
    Create new parameterized sampler.
    
-
    
-
    Parameters
    
-
      
-
    • min_items – Minimum number of items in the sample
      • 
-
    • max_items – Maximum number of items in the sample
      • 
-
    • p – Probability of selecting an item
      • 
-
    • distrib (str or int) – Probability distribution code, one of DIST_<name> in this class
      • 
-
    
-
    
-
    Raise
    
-
    ValueError, if distrib is an unknown code or string
    
-
    
-
    
-
    
-
    
-DEFAULT_DIST = 1
    
-
    
-
-
    
-
    
-DIST_CODES = {'uniform': 1}
    
-
    
-
-
    
-
    
-DIST_RUNIF = 1
    
-
    
-
-
    
-
    
-property is_empty
    
-
    
-
-
    
-
    
-sample(cursor)[source]
    
-
    Extract records randomly from the database.
-Continue until the target proportion of the items have been
-extracted, or until min_items if this is larger.
-If max_items is non-negative, do not extract more than these.
    
-
    This function is a generator, yielding items incrementally.
    
-
    
-
    Parameters
    
-
    cursor (pymongo.cursor.Cursor) – Cursor to sample
    
-
    
-
    Returns
    
-
    yields each item
    
-
    
-
    Return type
    
-
    dict
    
-
    
-
    Raise
    
-
    ValueError, if max_items is valid and less than min_items
-or if target collection is empty
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-class Validator(max_violations=50, max_dberrors=10, aliases=None, add_exists=False)[source]
    
-
    Bases: pymatgen.db.vv.util.DoesLogging
    
-
    Validate a collection.
    
-
    
-
    
-class SectionParts(cond, body, sampler, report_fields)[source]
    
-
    Bases: object
    
-
    Encapsulate the tuple of information for each section of filters, constraints,
-etc. within a collection.
    
-
    Create new initialized set of parts.
    
-
    
-
    Parameters
    
-
      
-
    • cond (MongoQuery) – Condition to filter records
      • 
-
    • body (MongoQuery) – Main set of constraints
      • 
-
    • sampler (Sampler) – Sampling class if any
      • 
-
    • report_fields (list) – Fields to report on
      • 
-
    
-
    
-
    
-
    
-
-
    
-
    
-num_violations()[source]
    
-
    
-
-
    
-
    
-set_aliases(new_value)[source]
    
-
    Set aliases and wrap errors in ValueError
    
-
    
-
-
    
-
    
-set_progress(num)[source]
    
-
    Report progress every num bad records.
    
-
    
-
    Parameters
    
-
    num (int) – Report interval
    
-
    
-
    Returns
    
-
    None
    
-
    
-
    
-
    
-
-
    
-
    
-validate(coll, constraint_spec, subject='collection')[source]
    
-
    Validation of  a collection.
-This is a generator that yields ConstraintViolationGroups.
    
-
    
-
    Parameters
    
-
      
-
    • coll (pymongo.Collection) – Mongo collection
      • 
-
    • constraint_spec (ConstraintSpec) – Constraint specification
      • 
-
    • subject (str) – Name of the thing being validated
      • 
-
    
-
    
-
    Returns
    
-
    Sets of constraint violation, one for each constraint_section
    
-
    
-
    Return type
    
-
    ConstraintViolationGroup
    
-
    
-
    Raises
    
-
    ValidatorSyntaxError
    
-
    
-
    
-
    
-
-
    
-
-
    
-
    
-exception ValidatorSyntaxError(target, desc)[source]
    
-
    Bases: Exception
    
-
    Syntax error in configuration of Validator
    
-
    
-
-
    
-
    
-mongo_get(rec, key, default=None)[source]
    
-
    Get value from dict using MongoDB dot-separated path semantics.
-For example:
    
-
    >>> assert mongo_get({'a': {'b': 1}, 'x': 2}, 'a.b') == 1
->>> assert mongo_get({'a': {'b': 1}, 'x': 2}, 'x') == 2
->>> assert mongo_get({'a': {'b': 1}, 'x': 2}, 'a.b.c') is None
-
    
-
    
-
    
-
    Parameters
    
-
      
-
    • rec – mongodb document
      • 
-
    • key – path to mongo value
      • 
-
    • default – default to return if not found
      • 
-
    
-
    
-
    Returns
    
-
    value, potentially nested, or default if not found
    
-
    
-
    Raise
    
-
    ValueError, if record is not a dict.
    
-
    
-
    
-
    
-
+
    
+
    pymatgen.db.vv.validate module
    
 
    
-
    
-
    Module contents
    
+
    
+
    Module contents
    
 
    
 
    
 
@@ -1348,11 +88,11 @@ 
    Table of Contents
    
 
  • pymatgen.db.vv package
 
    • 
 
@@ -1360,9 +100,6 @@ 
    Table of Contents
    
   
    Related Topics
    
 
   
    
diff --git a/docs/pymatgen.html b/docs/pymatgen.html
index c16c6ab..a2842c2 100644
--- a/docs/pymatgen.html
+++ b/docs/pymatgen.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen namespace — pymatgen-db 2022.3.17 documentation
+    pymatgen namespace — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -38,7 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • pymatgen namespace
    •  
       
     
      
@@ -65,44 +65,11 @@ 
    SubpackagesModule contents
 
 
-
  • pymatgen.db.builders package
-
    • 
-
  • pymatgen.db.vv package
-
    • 
 
 
 
  • Submodules
    • 
+
  • pymatgen.db.config module
    • 
 
  • pymatgen.db.creator module
    • 
-
  • pymatgen.db.dbconfig module
    • 
-
  • pymatgen.db.dbgroup module
    • 
 
  • pymatgen.db.query_engine module
    • 
 
  • pymatgen.db.util module
    • 
 
  • Module contents
    • 
diff --git a/docs/search.html b/docs/search.html
index 2d40f5d..d7b788d 100644
--- a/docs/search.html
+++ b/docs/search.html
@@ -5,7 +5,7 @@
   
     
     
-    Search — pymatgen-db 2022.3.17 documentation
+    Search — pymatgen-db 2022.5.2 documentation
     
     
     
@@ -43,7 +43,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2022.3.17 documentation »
    • 
+        
  • pymatgen-db 2022.5.2 documentation »
    • 
         
  • Search
    •  
       
     
      
diff --git a/docs/searchindex.js b/docs/searchindex.js
index 105eedd..306b681 100644
--- a/docs/searchindex.js
+++ b/docs/searchindex.js
@@ -1 +1 @@
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our:[0,1,4,5,8],yyyi:5,zero:[1,5],zlib:8},titles:["krTheme Sphinx Style","Database \u201cBuilders\u201d","v0.7.0","Database configuration","Pymatgen-db","Materials Project Database Validation: mgvv","pymatgen","pymatgen namespace","pymatgen.db package","pymatgen.db.alchemy package","pymatgen.db.builders package","pymatgen.db.builders.examples package","pymatgen.db.vv package"],titleterms:{"0":2,"1":2,"2":2,"3":2,"4":2,"5":2,"6":2,"7":2,"8":2,"9":2,alchemi:9,api:4,argument:5,basic:1,build:1,builder:[1,10,11],calcul:4,chang:4,cite:4,config:8,configur:[3,5],constraint:5,content:[1,8,9,10,11,12],copy_build:11,copybuild:1,core:10,creator:8,databas:[1,3,4,5],db:[4,8,9,10,11,12],development:4,diff:[5,12],displai:1,doc:4,email:5,exampl:[5,11],extend:4,featur:1,file:5,file_build:11,filecount:1,get:4,how:4,incr:10,increment:1,indic:4,initi:4,insert:4,krtheme:0,licens:4,log:4,materi:5,maxvalue_build:11,maxvaluebuild:1,mgvv:5,modul:[8,9,10,11,12],namespac:7,option:5,other:4,packag:[8,9,10,11,12],page:4,parallel:1,project:5,pymatgen:[4,6,7,8,9,10,11,12],queri:4,query_engin:8,refer:4,report:12,requir:4,run:1,schema:10,setup:4,simpl:1,sphinx:0,stabl:4,style:0,subcommand:5,submodul:[8,9,10,11,12],subpackag:[7,8,9,10,12],syntax:5,tabl:4,transmut:9,usag:[1,4],util:[8,10,12],v0:2,valid:[5,12],version:4,vv:12,write:1}})
\ No newline at end of file
diff --git a/docs_rst/pymatgen.db.rst b/docs_rst/pymatgen.db.rst
index 9e24afd..d692268 100644
--- a/docs_rst/pymatgen.db.rst
+++ b/docs_rst/pymatgen.db.rst
@@ -8,32 +8,22 @@ Subpackages
    :maxdepth: 6
 
    pymatgen.db.alchemy
-   pymatgen.db.builders
-   pymatgen.db.vv
 
 Submodules
 ----------
 
-pymatgen.db.creator module
---------------------------
-
-.. automodule:: pymatgen.db.creator
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-pymatgen.db.dbconfig module
----------------------------
+pymatgen.db.config module
+-------------------------
 
-.. automodule:: pymatgen.db.dbconfig
+.. automodule:: pymatgen.db.config
    :members:
    :undoc-members:
    :show-inheritance:
 
-pymatgen.db.dbgroup module
+pymatgen.db.creator module
 --------------------------
 
-.. automodule:: pymatgen.db.dbgroup
+.. automodule:: pymatgen.db.creator
    :members:
    :undoc-members:
    :show-inheritance:
diff --git a/pymatgen/db/__init__.py b/pymatgen/db/__init__.py
index 1619dcb..3341a69 100644
--- a/pymatgen/db/__init__.py
+++ b/pymatgen/db/__init__.py
@@ -11,7 +11,7 @@
 
 __author__ = "Shyue Ping Ong, Dan Gunter"
 __date__ = "Jul 22 2017"
-__version__ = "2022.3.17"
+__version__ = "2022.5.2"
 
 
 from .query_engine import QueryEngine
@@ -31,4 +31,4 @@ def _load_mgdb_settings():
     return d
 
 
-SETTINGS = _load_mgdb_settings()
+SETTINGS = _load_mgdb_settings()
\ No newline at end of file
diff --git a/setup.py b/setup.py
index 2a0cf68..9dbe530 100644
--- a/setup.py
+++ b/setup.py
@@ -11,7 +11,7 @@
 setup(
     name="pymatgen-db",
     packages=find_namespace_packages(include=["pymatgen.*"]),
-    version="2022.3.17",
+    version="2022.5.2",
     setup_requires=["numpy"],
     install_requires=["pymatgen>=2022.0.3", "monty>=0.9.6", "pymongo>=2.8"],
     extras_require={