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I'm trying to using QUACC package with JOBFLOW wf engine to run a job, my script is like this:
####extract the atom objects from database ####
from ase.db import connect
from quacc.recipes.vasp.mp import mp_relax_flow
from quacc.wflow.db import results_to_db
database_path = 'perovskites.db'
db = connect(database_path)
batch_size = 1 #number of structure calculated simultaneously
for i in range(0, 1, batch_size):
structures = db[i:i + batch_size]
flow=mp_relax_flow()
#pre_relax={atoms=structures, preset="MPScanSet", calc_swaps= None, copy_files=None}
results = flow(
structures,
prerelax_job_kwargs=None,
relax_job_kwargs=None,
)
db.close()
when I run the scripts, there is an error:
Traceback (most recent call last):
File "/home/toussaint/high-throughput/model-run.py", line 3, in
from quacc.recipes.vasp.mp import mp_relax_flow
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/quacc/init.py", line 11, in
from quacc.settings import QuaccSettings
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/quacc/settings.py", line 22, in
import jobflow
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/jobflow/init.py", line 14, in
SETTINGS = JobflowSettings()
File "pydantic/env_settings.py", line 40, in pydantic.env_settings.BaseSettings.init
File "pydantic/main.py", line 341, in pydantic.main.BaseModel.init
pydantic.error_wrappers.ValidationError: 1 validation error for JobflowSettings
docs_store
extra fields not permitted (type=value_error.extra)
I have created a jobflow.yaml file and export the path in ~/.bashrc, and it seems like there are no error about the yaml files:
docs_store:
type: MongoStore
host: localhost
port: 27017
database: ase
collection_name: ase
username: toussaint
password: toussaint
I dont know how to fix this, could anyone help me for this?
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I'm trying to using QUACC package with JOBFLOW wf engine to run a job, my script is like this:
####extract the atom objects from database ####
from ase.db import connect
from quacc.recipes.vasp.mp import mp_relax_flow
from quacc.wflow.db import results_to_db
database_path = 'perovskites.db'
db = connect(database_path)
batch_size = 1 #number of structure calculated simultaneously
for i in range(0, 1, batch_size):
structures = db[i:i + batch_size]
flow=mp_relax_flow()
#pre_relax={atoms=structures, preset="MPScanSet", calc_swaps= None, copy_files=None}
results = flow(
structures,
prerelax_job_kwargs=None,
relax_job_kwargs=None,
)
db.close()
when I run the scripts, there is an error:
Traceback (most recent call last):
File "/home/toussaint/high-throughput/model-run.py", line 3, in
from quacc.recipes.vasp.mp import mp_relax_flow
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/quacc/init.py", line 11, in
from quacc.settings import QuaccSettings
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/quacc/settings.py", line 22, in
import jobflow
File "/home/toussaint/opt/miniconda3/envs/quacc/lib/python3.10/site-packages/jobflow/init.py", line 14, in
SETTINGS = JobflowSettings()
File "pydantic/env_settings.py", line 40, in pydantic.env_settings.BaseSettings.init
File "pydantic/main.py", line 341, in pydantic.main.BaseModel.init
pydantic.error_wrappers.ValidationError: 1 validation error for JobflowSettings
docs_store
extra fields not permitted (type=value_error.extra)
I have created a jobflow.yaml file and export the path in ~/.bashrc, and it seems like there are no error about the yaml files:
docs_store:
type: MongoStore
host: localhost
port: 27017
database: ase
collection_name: ase
username: toussaint
password: toussaint
I dont know how to fix this, could anyone help me for this?
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