Change log¶
v0.0.17¶
Bug Fixes 🐛¶
Fix
prev_dir
behavior in input set generator ofMPGGAStaticMaker
by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/996
Documentation 📖¶
Bump min supported Python to 3.10 by @janosh in https://github.com/materialsproject/atomate2/pull/992
House-Keeping 🧹¶
Excise openff dependency from OpenMM testing by @orionarcher in https://github.com/materialsproject/atomate2/pull/993
Use
pytest-split
to parallelize across 3 runners and speedup CI by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/985
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.16…v0.0.17
v0.0.16¶
This release brings lots of new workflows and support for all ASE calculators.
New Features 🎉¶
Anharmonicity Quantification workflow by @4kevinbeck5 in https://github.com/materialsproject/atomate2/pull/901
Workflow for Quasi-harmonic approximation (forcefields and VASP) by @JaGeo in https://github.com/materialsproject/atomate2/pull/903
Atomate2 OpenMM integration & broader classical MD framework by @orionarcher in https://github.com/materialsproject/atomate2/pull/782
Frequency Flattening Optimizer by @rohithsrinivaas in https://github.com/materialsproject/atomate2/pull/863
Including VASP surface adsorption flow by @itsduowang in https://github.com/materialsproject/atomate2/pull/691
Generalize forcefields for generic ASE calculator support by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/940
Documentation 📖¶
Input set tutorial by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/780
House-Keeping 🧹¶
Remove emmet
==
pin inpyproject.toml
and update version instrict
by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/988
New Contributors¶
@4kevinbeck5 made their first contribution in https://github.com/materialsproject/atomate2/pull/901
@orionarcher made their first contribution in https://github.com/materialsproject/atomate2/pull/782
@rohithsrinivaas made their first contribution in https://github.com/materialsproject/atomate2/pull/863
@itsduowang made their first contribution in https://github.com/materialsproject/atomate2/pull/691
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.15…v0.0.16
v0.0.15¶
NOTE: This version updates the VASP workflows to use input sets defined in pymatgen. Please make sure your pymatgen version is updated accordingly.
New Features 🎉¶
Add nequip force field relax- and staticmaker and corresponding tests by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/764
Porting qchem into atomate2 by @rdguha1995 in https://github.com/materialsproject/atomate2/pull/689
Forcefield molecular dynamics and forcefield refactor by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/722
Abinit workflows: static, non-scf and relaxation. by @davidwaroquiers in https://github.com/materialsproject/atomate2/pull/183
Add magnetic orderings workflow by @mattmcdermott in https://github.com/materialsproject/atomate2/pull/432
Add elastic workflow for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/871
Transition to pymatgen VASP input sets by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
Add workflow to compute Gruneisen parameters by @naik-aakash in https://github.com/materialsproject/atomate2/pull/752
Bug Fixes 🐛¶
Fix tests and installation bug by @jmmshn in https://github.com/materialsproject/atomate2/pull/765
Add
revert_default_dtype
context manager to fix clashing globaltorch.dtype
between MACE and CHGNet by @janosh in https://github.com/materialsproject/atomate2/pull/766Fix
TrajectoryObserver.to_ase_trajectory
return type by @janosh in https://github.com/materialsproject/atomate2/pull/852Fix JobStoreDocument attribute access by @mjwen in https://github.com/materialsproject/atomate2/pull/710
fix CP2K TaskDocument by @lory-w in https://github.com/materialsproject/atomate2/pull/900
Add back
symprec
kwarg to MP and MatPES set generators by @janosh in https://github.com/materialsproject/atomate2/pull/947Fix MPID assignment in electrode workflow by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/956
Enhancements 🛠¶
Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/791
Add flexible filename and extension to phonon new_plotter by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/792
Simplify phonon
get_supercell_size()
and test clean up by @janosh in https://github.com/materialsproject/atomate2/pull/783Add
fix_symmetry: bool = False
option to forcefield relax makers by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/789Update LobsterTaskDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/723
from_...
class methods now returntyping_extensions.Self
by @janosh in https://github.com/materialsproject/atomate2/pull/840Make Fermi Energy Optional for FHI-aims by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/793
Handling failures in elastic flow by @gpetretto in https://github.com/materialsproject/atomate2/pull/861
Bug in supercell matrix determination in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/872
Add possibility to use your own M3GNet potential by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/911
Equation of State workflow for FHI-aims by @ansobolev in https://github.com/materialsproject/atomate2/pull/889
Add NEP MLIP relax, static, and MD makers by @naik-aakash in https://github.com/materialsproject/atomate2/pull/893
add additional fields as kwargs to PhononBSDOSDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/910
Defect: Allow bulk SC calculation to be skipped. by @jmmshn in https://github.com/materialsproject/atomate2/pull/742
Add
SevenNetRelaxMaker
+SevenNetStaticMaker
to force field jobs by @janosh in https://github.com/materialsproject/atomate2/pull/918Lobster schema updates by @naik-aakash in https://github.com/materialsproject/atomate2/pull/924
Documentation 📖¶
Corrected typo in doc by @rul048 in https://github.com/materialsproject/atomate2/pull/775
Add more details to the installation guide by @JaGeo in https://github.com/materialsproject/atomate2/pull/810
Add missing
calculator_kwargs
and remove outdatedmodel
/model_kwargs
inForceFieldRelaxMaker
doc strings by @janosh in https://github.com/materialsproject/atomate2/pull/830Document the option to run LOBSTER with one jobscript only by @JaGeo in https://github.com/materialsproject/atomate2/pull/811
Fix title hierarchies in VASP documentation by @JaGeo in https://github.com/materialsproject/atomate2/pull/853
Docs: add Document Models / emmet tutorial by @rkingsbury in https://github.com/materialsproject/atomate2/pull/917
Writing tutorial for high level overview of atomate2 concepts. by @QuantumChemist in https://github.com/materialsproject/atomate2/pull/757
Tutorial for blob storage with test by @jmmshn in https://github.com/materialsproject/atomate2/pull/776
[WIP] Documentation update by @AntObi in https://github.com/materialsproject/atomate2/pull/850
Added documentation about JSONStore usage within Installation by @abhardwaj73 in https://github.com/materialsproject/atomate2/pull/945
Remove README note about atomate2 mostly being for VASP by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/957
Increase k-point density for MP GGA static calculations to close issue https://github.com/materialsproject/atomate2/issues/844 by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854
House-Keeping 🧹¶
Make functions prefixed with
_
but cross-imported public by @janosh in https://github.com/materialsproject/atomate2/pull/767Warn on non-default
ATOMATE2_CONFIG_FILE
that’s not found by @janosh in https://github.com/materialsproject/atomate2/pull/794Remove
abinit
__all__
module star exports by @janosh in https://github.com/materialsproject/atomate2/pull/804Turn
ForceFieldRelaxMaker._calculator
method intocalculator
property by @janosh in https://github.com/materialsproject/atomate2/pull/839Update LobsterPy version in standard installation by @JaGeo in https://github.com/materialsproject/atomate2/pull/841
CI add
repository_dispatch
event forpymatgen_ci_trigger
by @janosh in https://github.com/materialsproject/atomate2/pull/835Add test for supercell matrix creation in phonon workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/873
ruff
fixes by @janosh in https://github.com/materialsproject/atomate2/pull/894ruff
fixes by @janosh in https://github.com/materialsproject/atomate2/pull/946
New Contributors¶
@rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775
@davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183
@ansobolev made their first contribution in https://github.com/materialsproject/atomate2/pull/889
@lory-w made their first contribution in https://github.com/materialsproject/atomate2/pull/900
@AntObi made their first contribution in https://github.com/materialsproject/atomate2/pull/850
@abhardwaj73 made their first contribution in https://github.com/materialsproject/atomate2/pull/945
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.14…v0.0.15
v0.0.14¶
New Features 🎉¶
Add lobster mp workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/634
Add FHI-aims DFT calculator by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/562
Electrode Workflow by @jmmshn in https://github.com/materialsproject/atomate2/pull/655
Equation of state (EOS) workflows by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/623
Bug Fixes 🐛¶
Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via
user_incar_settings
by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/648Prep for next
pymatgen
release by @janosh in https://github.com/materialsproject/atomate2/pull/690fix SC Matrix Checking Logic by @jmmshn in https://github.com/materialsproject/atomate2/pull/704
Fix elastic conventional structure by @mjwen in https://github.com/materialsproject/atomate2/pull/706
Add
KspacingMetalHandler
to VASP_DEFAULT_HANDLERS
by @janosh in https://github.com/materialsproject/atomate2/pull/600Fix import error [ijson] by @naik-aakash in https://github.com/materialsproject/atomate2/pull/708
Print invalid value and list valid ones in
PhononMaker
error messages by @janosh in https://github.com/materialsproject/atomate2/pull/728Update minimum
monty
version, allow newerpydantic
by @mkhorton in https://github.com/materialsproject/atomate2/pull/720Fix phonon + Lobster flow by removing magmoms before passing to
phonopy
by @naik-aakash in https://github.com/materialsproject/atomate2/pull/751Fix MP query by @utf in https://github.com/materialsproject/atomate2/pull/755
Enhancements 🛠¶
add directory of task doc generation to phonon schema by @JaGeo in https://github.com/materialsproject/atomate2/pull/674
Ensure MP VASP sets don’t use auto_ismear, few other fixes by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/673
Schema update > Update plot example LOBSTER workflow by @naik-aakash in https://github.com/materialsproject/atomate2/pull/682
Modify
BadInputSetWarning
logic for relaxations of a likely metal by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/727Define
MLFF
Enum
to ensure consistent force field names by @janosh in https://github.com/materialsproject/atomate2/pull/729
Documentation 📖¶
Update doc: adding metadata to flow by @naik-aakash in https://github.com/materialsproject/atomate2/pull/638
Fix hyperlink in Docs by @naik-aakash in https://github.com/materialsproject/atomate2/pull/686
Correct typo in doc by @JiQi535 in https://github.com/materialsproject/atomate2/pull/716
Fix docstring on
MatPesMetaGGAStaticSetGenerator
by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/725Add
citation.cff
file, Zenodo record and readme “How to cite” section by @janosh in https://github.com/materialsproject/atomate2/pull/731
House-Keeping 🧹¶
Address TODO re missing asserts in
test_elastic_wf_with_mace()
by @janosh in https://github.com/materialsproject/atomate2/pull/679Update lobsterpy version by @naik-aakash in https://github.com/materialsproject/atomate2/pull/683
Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in https://github.com/materialsproject/atomate2/pull/698
New Contributors¶
@JonathanSchmidt1 made their first contribution in https://github.com/materialsproject/atomate2/pull/648
@rdguha1995 made their first contribution in https://github.com/materialsproject/atomate2/pull/161
@JiQi535 made their first contribution in https://github.com/materialsproject/atomate2/pull/716
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.13…v0.0.14
v0.0.13¶
BREAKING CHANGE¶
The API of Maker.maker
for all workflows (VASP, CP2K, force fields) have been modified. Previously, this function had custom arguments for previous calculation directories (e.g., prev_vasp_dir
, prev_cp2k_dir
). These arguments have been standardised to prev_dir
. Accordingly, the approach used to chain workflows has now changed.
New Features 🎉¶
Add setting
VASP_RUN_DDEC6: bool = False
by @janosh in https://github.com/materialsproject/atomate2/pull/587
Bug Fixes 🐛¶
Resolve bandstructure datastore bug by @JaGeo in https://github.com/materialsproject/atomate2/pull/605
Fix
TypeError
:PhononBSPlotter.save_plot()
got an unexpected keyword argumentimg_format
by @janosh in https://github.com/materialsproject/atomate2/pull/625ForceFieldRelaxMaker
defaultrelax_cell
toTrue
by @janosh in https://github.com/materialsproject/atomate2/pull/635Replace ase
ExpCellFilter
withFrechetCellFilter
inRelaxer
by @janosh in https://github.com/materialsproject/atomate2/pull/636update lobsterpy version and schemas to match new version changes by @naik-aakash in https://github.com/materialsproject/atomate2/pull/637
Default
create_thermal_displacements
toFalse
in VASP and forcefieldPhononMaker
by @janosh in https://github.com/materialsproject/atomate2/pull/647Fix import of ASE filters when user has installed from PyPI and not gitlab by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/650
Mark schema fields with
None
default asOptional
to pass pydantic v2 validation by @danielzuegner in https://github.com/materialsproject/atomate2/pull/651
Enhancements 🛠¶
Breaking: Unify previous directory
Maker
API by @janosh in https://github.com/materialsproject/atomate2/pull/593Add keyword
incar_exclude: Sequence[str] = None
tofake_run_vasp()
by @janosh in https://github.com/materialsproject/atomate2/pull/599Allow
prv_dir
to be used more in defect wf by @jmmshn in https://github.com/materialsproject/atomate2/pull/585Add MACE RelaxMaker and StaticMaker by @CompRhys in https://github.com/materialsproject/atomate2/pull/611
Update lobster task schema by @naik-aakash in https://github.com/materialsproject/atomate2/pull/529
Allow optimizer to be configured for MACE/GAP by @CompRhys in https://github.com/materialsproject/atomate2/pull/615
MACE Static/RelaxMakers default to loading
mace_mp
instead of test model by @janosh in https://github.com/materialsproject/atomate2/pull/614Add optional 3rd static for PBE+U to
MatPesStaticFlowMaker
by @janosh in https://github.com/materialsproject/atomate2/pull/606Use PyPI version of MACE by @utf in https://github.com/materialsproject/atomate2/pull/668
Multi step MD flow by @gpetretto in https://github.com/materialsproject/atomate2/pull/489
Documentation 📖¶
Add @CompRhys to
contributors.md
by @CompRhys in https://github.com/materialsproject/atomate2/pull/612
House-Keeping 🧹¶
Update GitHub Action versions by @janosh in https://github.com/materialsproject/atomate2/pull/640
Drop
flake8
by @janosh in https://github.com/materialsproject/atomate2/pull/658Enable all
ruff
rules by default by @janosh in https://github.com/materialsproject/atomate2/pull/663
New Contributors¶
@CompRhys made their first contribution in https://github.com/materialsproject/atomate2/pull/612
@danielzuegner made their first contribution in https://github.com/materialsproject/atomate2/pull/651
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.12…v0.0.13
v0.0.12¶
Breaking: default
Atomate2Settings.VASP_INHERIT_INCAR
toFalse
by @janosh in https://github.com/materialsproject/atomate2/pull/594
Bug Fixes 🐛¶
Enforce magmom precedence in INCAR creation by @mattmcdermott in https://github.com/materialsproject/atomate2/pull/506
Warn on empty config by @janosh in https://github.com/materialsproject/atomate2/pull/522
CP2K use
calcs_reversed[0]
instead ofcalcs_reversed[-1]
to not reverse again by @janosh in https://github.com/materialsproject/atomate2/pull/534Fix wrong INCAR values in MP workflows by @janosh in https://github.com/materialsproject/atomate2/pull/550
Fix failing tests from Pydantic v2 migration by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/558
fixing pydantic v2 test errors by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/565
parse_additional_json()
ignoreFW.json.gz
in output directories by @janosh in https://github.com/materialsproject/atomate2/pull/574Fix
bandgap_tol
and deletebandgap_override
onMPMetaGGARelaxSetGenerator
by @janosh in https://github.com/materialsproject/atomate2/pull/553Fix
VaspInputGenerator
’s_set_kspacing
not respectingauto_ismear = False
norauto_kspacing = False
by @janosh in https://github.com/materialsproject/atomate2/pull/576Clean up VASP powerups, correct params in MP flows, test for
_set_u_params
, test for_set_kspacing
, fix_get_incar
method ofVaspInputSet
by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/561Fix Lobster workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/583
Change
MatPesGGAPlusMetaGGAStaticMaker.output
to dict containing both statics by @janosh in https://github.com/materialsproject/atomate2/pull/586Test MP + MatPES set generators by @janosh in https://github.com/materialsproject/atomate2/pull/596
Enhancements 🛠¶
Add StructureMetadata as baseclass for output documents by @gpetretto in https://github.com/materialsproject/atomate2/pull/514
Materials Project GGA and meta-GGA workflows by @janosh in https://github.com/materialsproject/atomate2/pull/504
MP-compatible r2SCAN workflow (and a few general INCAR improvements) by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/362
Update to Pydantic v2 by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/567
Add MatPES GGA and r2SCAN static makers by @janosh in https://github.com/materialsproject/atomate2/pull/532
Move elastic workflow to common and build force-field elastic workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/581
Documentation 📖¶
Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/516
Add Aaron Kaplan and Matthew McDermott to
contributors.md
by @janosh in https://github.com/materialsproject/atomate2/pull/560Document architectural difference between atomate 1 and 2 by @janosh in https://github.com/materialsproject/atomate2/pull/381
Add Thomas Purcell to
contributors.md
by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/568Add Alex Bonkowski to contributors list by @JaGeo in https://github.com/materialsproject/atomate2/pull/573
Add @matthewkuner to contributors by @matthewkuner in https://github.com/materialsproject/atomate2/pull/575
Update contributors.md by @utf in https://github.com/materialsproject/atomate2/pull/579
House-Keeping 🧹¶
Remove
__all__
from all modules by @janosh in https://github.com/materialsproject/atomate2/pull/540removed py38 support, and add py 3.11 support by @naik-aakash in https://github.com/materialsproject/atomate2/pull/537
Check full INCAR by default in
mock_vasp
fixture by @janosh in https://github.com/materialsproject/atomate2/pull/551skip validate charge test by @jmmshn in https://github.com/materialsproject/atomate2/pull/563
Add some type annotations by @ab5424 in https://github.com/materialsproject/atomate2/pull/578
Future type annotations by @janosh in https://github.com/materialsproject/atomate2/pull/580
Use
numpy.testing.assert_allclose
over assertnp.(all|is)close
by @janosh in https://github.com/materialsproject/atomate2/pull/582
New Contributors¶
@mattmcdermott made their first contribution in https://github.com/materialsproject/atomate2/pull/506
@tpurcell90 made their first contribution in https://github.com/materialsproject/atomate2/pull/568
@esoteric-ephemera made their first contribution in https://github.com/materialsproject/atomate2/pull/561
@ab5424 made their first contribution in https://github.com/materialsproject/atomate2/pull/578
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.11…v0.0.12
v0.0.11¶
Task Document Changes¶
Merge atomate2 VASP task document with the one in emmet. The changes to the atomate2 schemas are:
PsuedoPotentialSummary
->Potcar
labels
->symbols
AnalysisSymmary
->AnalysisDoc
delta_volume_as_percent
->delta_volume_percent
InputSummary
->InputDoc
OutputSummary
->OutputDoc
density
added
Status
->TaskState
TaskDocument
->TaskDoc
task_type added
Status
->TaskState
VASP input set updates¶
The VASP input sets have been reconfigured based on user feedback.
The auto_kspacing
option has been removed and KSPACING is no longer used in the
atomate2 input sets by default. We have returned to using reciprocal_density
as in
atomate1. These changes mean the k-point mesh is no longer dependent on the precise
band gap of the system. Instead, there are now two k-points settings, one for insulators
and one for metals. This should remove issues when changing the functional from
PBEsol -> HSE, in which the band gap increases but the k-point mesh would be expected
to stay the same.
Two new options have been added to the BaseVaspInputSetGenerator
:
auto_metal_kpoints
: If true and the system is metallic, try and usereciprocal_density_metal
instead ofreciprocal_density
for metallic systems.auto_ismear
: If true, the values for ISMEAR and SIGMA will be set automatically depending on the bandgap of the system. If the bandgap is not known (e.g., there is no previous VASP directory) then ISMEAR=0 and SIGMA=0.2; if the bandgap is zero (a metallic system) then ISMEAR=2 and SIGMA=0.2; if the system is an insulator, then ISMEAR=-5 (tetrahedron smearing).
New Features 🎉¶
CP2K Support by @nwinner in https://github.com/materialsproject/atomate2/pull/157
Add forcefield schemas/makers to atomate2 by @matthewkuner in https://github.com/materialsproject/atomate2/pull/322
Add
m3gnet
support to Atomate2 by @matthewkuner in https://github.com/materialsproject/atomate2/pull/380Phonons for forcefields by @JaGeo in https://github.com/materialsproject/atomate2/pull/398
Bug Fixes 🐛¶
Fix Lobster Schema by @JaGeo in https://github.com/materialsproject/atomate2/pull/266
fix lso dos of lobster being not saved in schema by @naik-aakash in https://github.com/materialsproject/atomate2/pull/279
fix
_get_strong_bonds
function by @naik-aakash in https://github.com/materialsproject/atomate2/pull/289[Bug Fix] For stringing defect calculations together by @jmmshn in https://github.com/materialsproject/atomate2/pull/292
BUGFIX
auto_lreal
by @jmmshn in https://github.com/materialsproject/atomate2/pull/297Fix
Yb
PSP: changeYb_2
toYb_3
by @janosh in https://github.com/materialsproject/atomate2/pull/319Fix typo by @janosh in https://github.com/materialsproject/atomate2/pull/321
Fix overriding
magmoms
inupdate_user_incar_settings(
by @janosh in https://github.com/materialsproject/atomate2/pull/375Fix encoding of input
Molecule
coordinates in cclibTaskDocument
by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/411[FIX] fix elastic tensor flow by @mjwen in https://github.com/materialsproject/atomate2/pull/415
[BUG FIX] Edge case for Magmoms by @jmmshn in https://github.com/materialsproject/atomate2/pull/460
[FIX] Fix major bug that caused
user_incar_settings
to be overwritten in some cases by @matthewkuner in https://github.com/materialsproject/atomate2/pull/412Test for
zip_outputs
by @gpetretto in https://github.com/materialsproject/atomate2/pull/503
Enhancements 🛠¶
Extension of Lobster schema and additional tests by @JaGeo in https://github.com/materialsproject/atomate2/pull/272
Use emmet VASP task document by @utf in https://github.com/materialsproject/atomate2/pull/269
VASP inputset updates by @utf in https://github.com/materialsproject/atomate2/pull/270
Linting by @utf in https://github.com/materialsproject/atomate2/pull/274
Improve Lobster workflow preconverge step, kpoints, docs by @JaGeo in https://github.com/materialsproject/atomate2/pull/277
add
has_doscar_lso
field to Lobsterout schema model and update lobsterpy version by @naik-aakash in https://github.com/materialsproject/atomate2/pull/286added simple chg check by @jmmshn in https://github.com/materialsproject/atomate2/pull/320
Switch to emmet’s
MoleculeMetadata
by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/301Update update-precommit.yml by @utf in https://github.com/materialsproject/atomate2/pull/330
Update dependencies by @utf in https://github.com/materialsproject/atomate2/pull/329
Add missing molecule field to cclib TaskDocument by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/353
allow elastically unstable structures by @matthewkuner in https://github.com/materialsproject/atomate2/pull/355
update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields by @naik-aakash in https://github.com/materialsproject/atomate2/pull/404
Update CondensedBondingAnalysis schema by @naik-aakash in https://github.com/materialsproject/atomate2/pull/469
Phonon tweaks by @utf in https://github.com/materialsproject/atomate2/pull/276
Update to Defects WF by @jmmshn in https://github.com/materialsproject/atomate2/pull/430
Small change to
gunzip
to allow better restarting by @jmmshn in https://github.com/materialsproject/atomate2/pull/476Remove VASP calc types schema by @mjwen in https://github.com/materialsproject/atomate2/pull/407
Optionally zip files at the end of jobs by @gpetretto in https://github.com/materialsproject/atomate2/pull/414
Documentation 📖¶
Add more documentation for Lobster by @JaGeo in https://github.com/materialsproject/atomate2/pull/267
Use furo for docs theme by @utf in https://github.com/materialsproject/atomate2/pull/331
Update Lobster documentation by @JaGeo in https://github.com/materialsproject/atomate2/pull/376
Fix docs typos by @janosh in https://github.com/materialsproject/atomate2/pull/373
Update FireWorks section of docs by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/378
Add a copy button to code blocks by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/382
clean up doc, remove left-overs from amset example by @JaGeo in https://github.com/materialsproject/atomate2/pull/394
More details for lobster documentation by @JaGeo in https://github.com/materialsproject/atomate2/pull/431
Deploy docs on every commit to
main
by @janosh in https://github.com/materialsproject/atomate2/pull/422Add clearer documentation on lobster worker by @JaGeo in https://github.com/materialsproject/atomate2/pull/440
Docs: add basic workflow tutorial by @rkingsbury in https://github.com/materialsproject/atomate2/pull/408
Use GitHub’s
deploy-pages
action to deploy docs by @janosh in https://github.com/materialsproject/atomate2/pull/475
House-Keeping 🧹¶
More
ruff
by @janosh in https://github.com/materialsproject/atomate2/pull/344Move all type-hint only imports behind
if TYPE_CHECKING
by @janosh in https://github.com/materialsproject/atomate2/pull/354ruff
selectperflint
flake8-slots
by @janosh in https://github.com/materialsproject/atomate2/pull/395Bump
ruff
and fixPERF401
: Use a list comprehension to create transformed list by @janosh in https://github.com/materialsproject/atomate2/pull/421Simplify:
dict.get(key, None)
->dict.get(key)
by @janosh in https://github.com/materialsproject/atomate2/pull/429dict.setdefault
instead ofif key not in dict: dict[key] = ...
by @janosh in https://github.com/materialsproject/atomate2/pull/452
New Contributors¶
@naik-aakash made their first contribution in https://github.com/materialsproject/atomate2/pull/279
@matthewkuner made their first contribution in https://github.com/materialsproject/atomate2/pull/322
@gpetretto made their first contribution in https://github.com/materialsproject/atomate2/pull/414
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.10…v0.0.11)
v0.0.10¶
Lobster workflow with VASP implementation (@JaGeo, @naik-aakash #200)
v0.0.9¶
New features:
Defect formation energy workflow with VASP implementation (@jmmshn, #215)
Job to retrieve a structure from the MP API at run-time (@mkhorton, #176)
Enhancements:
Documentation of phonon workflow (@QuantumChemist, #232)
Bug fixes:
v0.0.8¶
New features:
Enhancements:
Update IO classes to use pymatgen base classes (@rkingsbury, #141)
Read and write VASP structures with higher precision (@JaGeo, #167)
Bug fixes:
v0.0.7¶
New features:
Include band-related features (e.g. band center, bandwidth, skewness, kurtosis) in VASP schema (@Andrew-S-Rosen, #92)
Add
use_auto_ispin
andupdate_user_potcar_functional
powerups
Enhancements:
Add
is_hubbard
andhubbards
to VASP task doc.Migrate build system to pyproject.toml.
Migrate docs to jupyter-book.
Bug fixes:
v0.0.6¶
New features:
cclib task document supporting virtually all popular molecular DFT codes out-of-the-box (@Andrew-S-Rosen, #64)
Enhancements:
Add mag_density to VASP output doc (@Andrew-S-Rosen, #65)
Double relax maker now supports two different Makers (@Andrew-S-Rosen, #32)
Bug fixes:
Store band structure efermi in CalculationOutput (@Andrew-S-Rosen, #66)
Support for VASP6 and latest pymatgen (@Andrew-S-Rosen, #75)
Fixed atomate2 version string.
Disabled orbital projections in the electron-phonon workflow.
v0.0.5¶
This version removed Python 3.7 support following numpy and pymatgen.
New features:
Base schema for molecule task documents (@Andrew-S-Rosen, #54)
Bug fixes:
Fix VASP relaxation using custodian “FULL_OPT” (@Andrew-S-Rosen, #42)
Fix supercell generation and input sets in electron-phonon workflow.
Fix
HSEBSSetGenerator
INCAR settings.Fix issue with magnetism in SOC structures.
Fix bug with Fermi level and IBRION=1
Better handling of URI generation.
Tweak k-spacing formula to stop large band gaps giving negative values
v0.0.4¶
Lots of improvements and bug fixes this release.
New features:
AMSET workflow.
Electron phonon band gap renormalisation workflow.
Specific uniform and line mode band structure makers.
Optics maker.
Transmuter maker.
Enhancements:
Support for automatic handling of ISPIN.
Add MP base sets (@Andrew-S-Rosen, #27)
Docs updates (@Andrew-S-Rosen, #13 #17)
Options to strip band structure and DOS projects to reduce object sizes.
Input sets now use generators to avoid serialization issues.
Use smart efermi finding to remove errors with tetrahedron integration in VASP 6.
Powerups can now work on
Maker
objects directly.
Bug fixes:
Use PBEsol by default.
Increase number of significant figures when writing POSCAR files.
Remove unused INCAR settings (@Andrew-S-Rosen)
Add missing LASPH flags on vdW functionals (@Andrew-S-Rosen, #31)
Use
NSW=0
in static calculations (@Andrew-S-Rosen, #10)LREAL = False
in static jobs by default (@Andrew-S-Rosen, #23)Add missing functionals in output schema (@Andrew-S-Rosen, #12)
Many output schema fixes.
Better support for FireWorks.
Support writing additional files in VASP jobs.
v0.0.3¶
Many updates to use the latest jobflow store features.
v0.0.2¶
Automated releases.
v0.0.1¶
Initial release.