Release v1.2.1

CHANGELOG.md

@@ -1,9 +1,16 @@
+## v.1.2.1
+### release compatible with AiiDA-core 1.3.0+
+- General improvements for CreateMagnetic workchain and related methods
+- Added OrbControl workchain
+- FleurBandDosWorkchain provides AiiDA BandsData for bandstructure calculations and XyData for DOS calculations as outputs
+- General Improvements to plot_fleur function, e.g. can now visualize FleurBandDosWorkChain
+
 ## v.1.2.0
 ### release compatible with AiiDA-core 1.3.0+
 possibly ready for aiida-core 2.0.0
-- supports Fleur MaXR4 and MaXR5 versions with new inpgen 
+- supports Fleur MaXR4 and MaXR5 versions with new inpgen
 MaXR4 requires providing versions in the code nodes
-- Some features relying on the id in the inpgen files, 
+- Some features relying on the id in the inpgen files,
 may be broken by the new inpgen interface change when using MaXR5.1
 - Added support for GW calculations with Spex, and the Strain workchain
 - Major code refactoring, moving all xml tools to masci-tools (therefore requires masci-tools >=0.4.8)
@@ -28,7 +35,7 @@ may be broken by the new inpgen interface change when using MaXR5.1
 - Implemented feature in fleurinputCalculation to set significant figures
 - Implemented feature scf can now use default queues specified in code extras
 - First implementation of relax type None, which cases the relax workchain to skip the
-relaxation, becoming a usual scf wc,  which might make it easier to switch relaxation on 
+relaxation, becoming a usual scf wc,  which might make it easier to switch relaxation on
 and off in other workchains.
 - Fleur parser parses now the total magnetic moment of the cell
 - Introduced common constants, for bohr and htr, increased precision

aiida_fleur/__init__.py

@@ -12,4 +12,4 @@
 '''
 AiiDA-FLEUR
 '''
-__version__ = '1.2.0'
+__version__ = '1.2.1'

setup.json

@@ -1,5 +1,5 @@
 {
-    "version": "1.2.0",
+    "version": "1.2.1",
     "name": "aiida-fleur",
     "url": "https://github.com/JuDFTteam/aiida-fleur",
     "license": "MIT License, see LICENSE.txt file.",
@@ -54,7 +54,7 @@
             "yapf~=0.30",
             "pylint>=2.5"
         ],
-        "testing" : [
+        "testing": [
             "pytest>=2.9",
             "pytest-timeout",
             "pytest-cov>= 2.5.0",
@@ -82,7 +82,7 @@
             "fleur.banddos = aiida_fleur.workflows.banddos:FleurBandDosWorkChain",
             "fleur.orbcontrol = aiida_fleur.workflows.orbcontrol:FleurOrbControlWorkChain",
             "fleur.strain = aiida_fleur.workflows.strain:FleurStrainWorkChain",
-	        "fleur.eos = aiida_fleur.workflows.eos:FleurEosWorkChain",
+            "fleur.eos = aiida_fleur.workflows.eos:FleurEosWorkChain",
             "fleur.init_cls = aiida_fleur.workflows.initial_cls:FleurInitialCLSWorkChain",
             "fleur.corehole = aiida_fleur.workflows.corehole:FleurCoreholeWorkChain",
             "fleur.mae = aiida_fleur.workflows.mae:FleurMaeWorkChain",
@@ -99,4 +99,4 @@
             "aiida-fleur = aiida_fleur.cmdline:cmd_root"
         ]
     }
-}
+}