v0.0.21

Bug Fixes 🐛

• switch to CONTCAR read for LOBSTERTaskDoc by @naik-aakash in #1204
• cover cases where optimizer does additional steps even though step is set to 0 or 1 for writing xyz files by @JaGeo in #1207
• Remove walrus operator to avoid unassigned vmax by @Jonas-Finkler in #1203

Enhancements 🛠

• add file output xyz file including final atoms object to ase and forcefield jobs by @JaGeo in #1206

Documentation 📖

• Add video tutorials to README by @JaGeo in #1191
• be more concrete for tutorial video names in readme by @JaGeo in #1192
• Adding download statistics to readme by @JaGeo in #1209

New Contributors

• @Jonas-Finkler made their first contribution in #1203

Full Changelog: v0.0.20...v0.0.21

v0.0.20

Enhancements 🛠

• Add MatPES forcefields by @esoteric-ephemera in #1158
• Add DynamicOpenMMFlowMaker for dynamic OpenMM Simulations by @shehan807 in #1115
• atomate2 / OpenMM OPLS-AA Enhancements by @shehan807 in #1111
• Add updated MP workflows + cleanup by @esoteric-ephemera in #1139

Documentation 📖

• Improve documentation LOBSTER and PHONON workflow by @JaGeo in #1117
• Add key concept tutorial to tutorial list in README by @QuantumChemist in #1120
• Fixing headline levels in key_concepts_overview.md by @QuantumChemist in #1121
• try to fix the doc by @JaGeo in #1125
• Added code snippets for Grüneisen, QHA and EOS wfs documentation by @QuantumChemist in #1130
• a few improvements for the tutorials by @QuantumChemist in #1132
• Update tutorials.md by @JaGeo in #1138
• Electrode workflow and documentation improvements by @esoteric-ephemera in #1055
• Update index.md by @JaGeo in #1155

House-Keeping 🧹

• More CI fixes by @esoteric-ephemera in #1141

Other Changes

• Pin MACE calculator version, add missing metadata to AseStructureTaskDoc by @esoteric-ephemera in #1119
• Tutorials for QHA and Grüneisen workflows by @JaGeo in #1122
• add more headlines to tutorials and fix a typo by @JaGeo in #1126
• Minor update to tutorials by @naik-aakash in #1128
• adjust example flow names by @QuantumChemist in #1131
• Aims phonon tutorials by @tpurcell90 in #1136
• fix gruneisen tutorial by @JaGeo in #1142
• fix link again for aims tutorial by @JaGeo in #1143
• Append name relax by @JaGeo in #1150
• add more info on jobflow-remote by @JaGeo in #1154
• Add example MP-compatible phase diagram tutorial by @esoteric-ephemera in #1159

v0.0.19

Bug Fixes 🐛

• CP2K fixes by @janosh in #1056
• bug fix for linear strain passing in qha by @JaGeo in #1061
• Fix generate_phonon_displacements magmom removal side effect by @janosh in #1064
• Fixed Failing Abinit tests bis by @VicTrqt in #1108

Enhancements 🛠

• Add trajectory reporter to openmm workflow by @orionarcher in #1053
• PhononMaker add options to calculate_pdos and save force constants to file by @chouyoudou in #1008
• Allow MatPesStaticFlowMaker(static2=None) by @janosh in #997

Documentation 📖

• Minor docs cleanup by @esoteric-ephemera in #1047
• add openmm description to docs by @JaGeo in #1069
• Docs update, forcefield elastic convenience maker, forcefield enum hydration by @esoteric-ephemera in #1072
• Added the ChemRxiv citation by @hrushikesh-s in #1107
• Fix docs by @janosh in #1109

House-Keeping 🧹

• Fix minor phonon code formatting issues + typos by @janosh in #1070
• Fix bump phonopy by @naik-aakash in #1006
• update calorine version by @naik-aakash in #1083
• Deprecated Structure.ntypesp in pymatgen by @jmmshn in #1105

New Contributors

• @chouyoudou made their first contribution in #1008
• @VicTrqt made their first contribution in #1108

Full Changelog: v0.0.18...v0.0.19

v0.0.18

New Features 🎉

• Aims magnetic ordering by @tpurcell90 in #922
• Ferroelectric Workflow 2 by @fraricci in #1012
• Feat: GW workflow with VASP by @yanghan234 in #808

Enhancements 🛠

• Allow energy minimization maker to report energies by @orionarcher in #1004
• Implementation to adjust get_supercell_size to also generate orthorhombic supercells by @QuantumChemist in #923
• MPMorph Flows by @BryantLi-BLI in #938

House-Keeping 🧹

• Fix ruff PLC0206 by @janosh in #1009
• Update MACE to 0.3.6 by @orionarcher in #1032
• Allow custom mace model by specifying "model" in calculator kwargs" by @orionarcher in #1017
• feat: add dedicated fireworks optional dependency (Fix #1033). by @hongyi-zhao in #1035
• Make testing utils importable by @jmmshn in #1037

New Contributors

• @fraricci made their first contribution in #1012
• @hongyi-zhao made their first contribution in #1035
• @BryantLi-BLI made their first contribution in #938
• @yanghan234 made their first contribution in #808

Full Changelog: v0.0.17...v0.0.18

v0.0.17

Bug Fixes 🐛

• Fix prev_dir behavior in input set generator of MPGGAStaticMaker by @Andrew-S-Rosen in #996

Documentation 📖

• Bump min supported Python to 3.10 by @janosh in #992

House-Keeping 🧹

• Excise openff dependency from OpenMM testing by @orionarcher in #993
• Use pytest-split to parallelize across 3 runners and speedup CI by @esoteric-ephemera in #985

Full Changelog: 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 #901
• Workflow for Quasi-harmonic approximation (forcefields and VASP) by @JaGeo in #903
• Atomate2 OpenMM integration & broader classical MD framework by @orionarcher in #782
• Frequency Flattening Optimizer by @rohithsrinivaas in #863
• Including VASP surface adsorption flow by @itsduowang in #691
• Generalize forcefields for generic ASE calculator support by @esoteric-ephemera in #940

Documentation 📖

• Input set tutorial by @JonathanSchmidt1 in #780

House-Keeping 🧹

• Remove emmet == pin in pyproject.toml and update version in strict by @Andrew-S-Rosen in #988

New Contributors

• @4kevinbeck5 made their first contribution in #901
• @orionarcher made their first contribution in #782
• @rohithsrinivaas made their first contribution in #863
• @itsduowang made their first contribution in #691

Full Changelog: 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 #764
• Porting qchem into atomate2 by @rdguha1995 in #689
• Forcefield molecular dynamics and forcefield refactor by @esoteric-ephemera in #722
• Abinit workflows: static, non-scf and relaxation. by @davidwaroquiers in #183
• Add magnetic orderings workflow by @mattmcdermott in #432
• Add elastic workflow for FHI-aims by @tpurcell90 in #871
• Transition to pymatgen VASP input sets by @esoteric-ephemera in #854
• Add workflow to compute Gruneisen parameters by @naik-aakash in #752

Bug Fixes 🐛

• Fix tests and installation bug by @jmmshn in #765
• Add revert_default_dtype context manager to fix clashing global torch.dtype between MACE and CHGNet by @janosh in #766
• Fix TrajectoryObserver.to_ase_trajectory return type by @janosh in #852
• Fix JobStoreDocument attribute access by @mjwen in #710
• fix CP2K TaskDocument by @lory-w in #900
• Add back symprec kwarg to MP and MatPES set generators by @janosh in #947
• Fix MPID assignment in electrode workflow by @esoteric-ephemera in #956

Enhancements 🛠

• Add dir_name to ForceFieldMaker and **task_document_kwargs to from_ase_compatible_result by @QuantumChemist in #791
• Add flexible filename and extension to phonon new_plotter by @QuantumChemist in #792
• Simplify phonon get_supercell_size() and test clean up by @janosh in #783
• Add fix_symmetry: bool = False option to forcefield relax makers by @JonathanSchmidt1 in #789
• Update LobsterTaskDoc by @naik-aakash in #723
• from_... class methods now return typing_extensions.Self by @janosh in #840
• Make Fermi Energy Optional for FHI-aims by @tpurcell90 in #793
• Handling failures in elastic flow by @gpetretto in #861
• Bug in supercell matrix determination in phonon workflow by @JaGeo in #872
• Add possibility to use your own M3GNet potential by @QuantumChemist in #911
• Equation of State workflow for FHI-aims by @ansobolev in #889
• Add NEP MLIP relax, static, and MD makers by @naik-aakash in #893
• add additional fields as kwargs to PhononBSDOSDoc by @naik-aakash in #910
• Defect: Allow bulk SC calculation to be skipped. by @jmmshn in #742
• Add SevenNetRelaxMaker + SevenNetStaticMaker to force field jobs by @janosh in #918
• Lobster schema updates by @naik-aakash in #924

Documentation 📖

• Corrected typo in doc by @rul048 in #775
• Add more details to the installation guide by @JaGeo in #810
• Add missing calculator_kwargs and remove outdated model/model_kwargs in ForceFieldRelaxMaker doc strings by @janosh in #830
• Document the option to run LOBSTER with one jobscript only by @JaGeo in #811
• Fix title hierarchies in VASP documentation by @JaGeo in #853
• Docs: add Document Models / emmet tutorial by @rkingsbury in #917
• Writing tutorial for high level overview of atomate2 concepts. by @QuantumChemist in #757
• Tutorial for blob storage with test by @jmmshn in #776
• [WIP] Documentation update by @AntObi in #850
• Added documentation about JSONStore usage within Installation by @abhardwaj73 in #945
• Remove README note about atomate2 mostly being for VASP by @Andrew-S-Rosen in #957
• Increase k-point density for MP GGA static calculations to close issue #844 by @esoteric-ephemera in #854
• Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in #854

House-Keeping 🧹

• Make functions prefixed with _ but cross-imported public by @janosh in #767
• Warn on non-default ATOMATE2_CONFIG_FILE that's not found by @janosh in #794
• Remove abinit __all__ module star exports by @janosh in #804
• Turn ForceFieldRelaxMaker._calculator method into calculator property by @janosh in #839
• Update LobsterPy version in standard installation by @JaGeo in #841
• CI add repository_dispatch event for pymatgen_ci_trigger by @janosh in #835
• Add test for supercell matrix creation in phonon workflow by @JaGeo in #873
• ruff fixes by @janosh in #894
• ruff fixes by @janosh in #946

New Contributors

• @rul048 made their first contribution in #775
• @davidwaroquiers made their first contribution in #183
• @ansobolev made their first contribution in #889
• @lory-w made their first contribution in #900
• @AntObi made their first contribution in #850
• @abhardwaj73 made their first contribution in #945

Full Changelog: v0.0.14...v0.0.15

v0.0.14

New Features 🎉

• Add lobster mp workflow by @JaGeo in #634
• Add FHI-aims DFT calculator by @tpurcell90 in #562
• Electrode Workflow by @jmmshn in #655
• Equation of state (EOS) workflows by @esoteric-ephemera in #623

Bug Fixes 🐛

• Skip final LDAU/J/L/MAGMOM updates and fix setting MAGMOM via user_incar_settings by @JonathanSchmidt1 in #648
• Prep for next pymatgen release by @janosh in #690
• [bug fix] SC Matrix Checking Logic by @jmmshn in #704
• Fix elastic conventional structure by @mjwen in #706
• Add KspacingMetalHandler to VASP _DEFAULT_HANDLERS by @janosh in #600
• Fix import error [ijson] by @naik-aakash in #708
• Print invalid value and list valid ones in PhononMaker error messages by @janosh in #728
• Update minimum monty version, allow newer pydantic by @mkhorton in #720
• Fix phonon + Lobster flow by removing magmoms before passing to phonopy by @naik-aakash in #751
• Fix MP query by @utf in #755

Enhancements 🛠

• add directory of task doc generation to phonon schema by @JaGeo in #674
• Ensure MP VASP sets don't use auto_ismear, few other fixes by @esoteric-ephemera in #673
• Schema update > Update plot example LOBSTER workflow by @naik-aakash in #682
• Modify BadInputSetWarning logic for relaxations of a likely metal by @Andrew-S-Rosen in #727
• Define MLFF Enum to ensure consistent force field names by @janosh in #729

Documentation 📖

• Update doc: adding metadata to flow by @naik-aakash in #638
• Fix hyperlink in Docs by @naik-aakash in #686
• Correct typo in doc by @JiQi535 in #716
• Fix docstring on MatPesMetaGGAStaticSetGenerator by @Andrew-S-Rosen in #725
• Add citation.cff file, Zenodo record and readme "How to cite" section by @janosh in #731

House-Keeping 🧹

• Address TODO re missing asserts in test_elastic_wf_with_mace() by @janosh in #679
• Update lobsterpy version by @naik-aakash in #683
• Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in #698

New Contributors

• @JonathanSchmidt1 made their first contribution in #648
• @rdguha1995 made their first contribution in #161
• @JiQi535 made their first contribution in #716

Full Changelog: 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 code used to chain workflows has changed and should be updated in all workflows (simply change prev_*_dir to prev_dir).

New Features 🎉

• Add setting VASP_RUN_DDEC6: bool = False by @janosh in #587

Bug Fixes 🐛

• Resolve bandstructure datastore bug by @JaGeo in #605
• Fix TypeError: PhononBSPlotter.save_plot() got an unexpected keyword argument img_format by @janosh in #625
• ForceFieldRelaxMaker default relax_cell to True by @janosh in #635
• Replace ase ExpCellFilter with FrechetCellFilter in Relaxer by @janosh in #636
• update lobsterpy version and schemas to match new version changes by @naik-aakash in #637
• Default create_thermal_displacements to False in VASP and forcefield PhononMaker by @janosh in #647
• Fix import of ASE filters when user has installed from PyPI and not gitlab by @esoteric-ephemera in #650
• Mark schema fields with None default as Optional to pass pydantic v2 validation by @danielzuegner in #651

Enhancements 🛠

• Breaking: Unify previous directory Maker API by @janosh in #593
• Add keyword incar_exclude: Sequence[str] = None to fake_run_vasp() by @janosh in #599
• Allow prv_dir to be used more in defect wf by @jmmshn in #585
• Add MACE RelaxMaker and StaticMaker by @CompRhys in #611
• Update lobster task schema by @naik-aakash in #529
• Allow optimizer to be configured for MACE/GAP by @CompRhys in #615
• MACE Static/RelaxMakers default to loading mace_mp instead of test model by @janosh in #614
• Add optional 3rd static for PBE+U to MatPesStaticFlowMaker by @janosh in #606
• Use PyPI version of MACE by @utf in #668
• Multi step MD flow by @gpetretto in #489

Documentation 📖

• Add @CompRhys to contributors.md by @CompRhys in #612

House-Keeping 🧹

• Update GitHub Action versions by @janosh in #640
• Drop flake8 by @janosh in #658
• Enable all ruff rules by default by @janosh in #663

New Contributors

• @CompRhys made their first contribution in #612
• @danielzuegner made their first contribution in #651

Full Changelog: v0.0.12...v0.0.13

v0.0.12

What's Changed

• Breaking: default Atomate2Settings.VASP_INHERIT_INCAR to False by @janosh in #594

Bug Fixes 🐛

• Enforce magmom precedence in INCAR creation by @mattmcdermott in #506
• Warn on empty config by @janosh in #522
• CP2K use calcs_reversed[0] instead of calcs_reversed[-1] to not reverse again by @janosh in #534
• Fix wrong INCAR values in MP workflows by @janosh in #550
• Fix failing tests from Pydantic v2 migration by @hrushikesh-s in #558
• fixing pydantic v2 test errors by @hrushikesh-s in #565
• parse_additional_json() ignore FW.json.gz in output directories by @janosh in #574
• Fix bandgap_tol and delete bandgap_override on MPMetaGGARelaxSetGenerator by @janosh in #553
• Fix VaspInputGenerator's _set_kspacing not respecting auto_ismear = False nor auto_kspacing = False by @janosh in #576
• Clean up VASP powerups, correct params in MP flows, test for _set_u_params, test for _set_kspacing, fix _get_incar method of VaspInputSet by @esoteric-ephemera in #561
• Fix Lobster workflow by @JaGeo in #583
• Change MatPesGGAPlusMetaGGAStaticMaker.output to dict containing both statics by @janosh in #586
• Test MP + MatPES set generators by @janosh in #596

Enhancements 🛠

• Add StructureMetadata as baseclass for output documents by @gpetretto in #514
• Materials Project GGA and meta-GGA workflows by @janosh in #504
• [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) by @Andrew-S-Rosen in #362
• Update to Pydantic v2 by @hrushikesh-s in #567
• Add MatPES GGA and r2SCAN static makers by @janosh in #532
• Move elastic workflow to common and build force-field elastic workflow by @JaGeo in #581

Documentation 📖

• Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in #516
• Add Aaron Kaplan and Matthew McDermott to contributors.md by @janosh in #560
• Document architectural difference between atomate 1 and 2 by @janosh in #381
• Add Thomas Purcell to contributors.md by @tpurcell90 in #568
• Add Alex Bonkowski to contributors list by @JaGeo in #573
• Add @matthewkuner to contributors by @matthewkuner in #575
• Update contributors.md by @utf in #579

House-Keeping 🧹

• Remove __all__ from all modules by @janosh in #540
• removed py38 support, and add py 3.11 support by @naik-aakash in #537
• Check full INCAR by default in mock_vasp fixture by @janosh in #551
• skip validate charge test by @jmmshn in #563
• Add some type annotations by @ab5424 in #578
• Future type annotations by @janosh in #580
• Use numpy.testing.assert_allclose over assert np.(all|is)close by @janosh in #582

New Contributors

• @mattmcdermott made their first contribution in #506
• @tpurcell90 made their first contribution in #568
• @esoteric-ephemera made their first contribution in #561
• @ab5424 made their first contribution in #578

Full Changelog: v0.0.11...v0.0.12