v0.0.22

What's Changed

Bug Fixes 🐛

• ASE MD NPT bug fixes + housekeeping by @esoteric-ephemera in #1255

Other Changes

• updated zenodo DOI by @hrushikesh-s in #1211
• Fix zenodo link on readme by @JaGeo in #1215
• ML forcefields bug fixes by @esoteric-ephemera in #1220
• Bump mp-api from 0.45.4 to 0.45.7 by @dependabot[bot] in #1223
• Bump ijson from 3.3.0 to 3.4.0 by @dependabot[bot] in #1225
• Bump typing-extensions from 4.13.2 to 4.14.0 by @dependabot[bot] in #1227
• Bump pytest-cov from 6.1.1 to 6.2.1 by @dependabot[bot] in #1228
• Bump ipython from 8.34.0 to 8.37.0 by @dependabot[bot] in #1229
• Update setuptools requirement from <80,>=42 to >=42,<81 by @dependabot[bot] in #1230
• Bump calorine from 3.0 to 3.1 by @dependabot[bot] in #1231
• Bump pytest from 8.3.5 to 8.4.1 by @dependabot[bot] in #1232
• Bump pymatgen from 2024.11.13 to 2025.6.14 by @dependabot[bot] in #1233
• Bump click from 8.2.0 to 8.2.1 by @dependabot[bot] in #1234
• Bump mace-torch from 0.3.12 to 0.3.13 by @dependabot[bot] in #1235
• Bump pydantic from 2.11.3 to 2.11.7 by @dependabot[bot] in #1236
• Bump jobflow from 0.1.19 to 0.2.0 by @dependabot[bot] in #1237
• Bump pytest-mock from 3.14.0 to 3.14.1 by @dependabot[bot] in #1238
• Bump jupyterlab from 4.4.2 to 4.4.4 by @dependabot[bot] in #1239
• Bump matgl from 1.2.6 to 1.2.7 by @dependabot[bot] in #1240
• Bump numpydoc from 1.8.0 to 1.9.0 by @dependabot[bot] in #1242
• Bump custodian from 2025.4.14 to 2025.5.12 by @dependabot[bot] in #1243
• Bump typing-extensions from 4.14.0 to 4.14.1 by @dependabot[bot] in #1244
• Bump pydantic-settings from 2.9.1 to 2.10.1 by @dependabot[bot] in #1246
• Update citations by @JaGeo in #1251
• Fix RelaxConstVolSetGenerator by @gpetretto in #1247
• Bump jupyterlab from 4.4.4 to 4.4.5 by @dependabot[bot] in #1258
• Fix citation blurb in README by @Andrew-S-Rosen in #1259
• Add NEB, ApproxNEB jobs / workflows by @esoteric-ephemera in #1007
• Add code of conduct in accordance with MP Foundation recommmendation by @JaGeo in #1103
• Bump lobsterpy from 0.4.9 to 0.5.0 by @dependabot[bot] in #1029
• Remove VASP_VDW_KERNEL_DIR by @Andrew-S-Rosen in #1267
• Fix: Support 3rd-order elastic tensor computation by @hongyi-zhao in #1213
• Bump mace-torch from 0.3.13 to 0.3.14 by @dependabot[bot] in #1274
• Bump custodian from 2025.5.12 to 2025.8.13 by @dependabot[bot] in #1276
• Bump lobsterpy from 0.5.0 to 0.5.7 by @dependabot[bot] in #1277
• Bump furo from 2024.8.6 to 2025.7.19 by @dependabot[bot] in #1278
• Bump jupyterlab from 4.4.5 to 4.4.6 by @dependabot[bot] in #1279
• [Breaking] ML forcefields trajectory updates by @esoteric-ephemera in #1219
• Bump matgl from 1.2.7 to 1.3.0 by @dependabot[bot] in #1280
• Housekeeping by @esoteric-ephemera in #1270
• Bump python-ulid from 3.0.0 to 3.1.0 by @dependabot[bot] in #1282
• Bug fixes in force field flows + housekeeping by @esoteric-ephemera in #1286
• Single source of truth for optional deps in pyproject.toml by @janosh in #1036
• Update README.md by @JaGeo in #1287
• Migrate developmental OpenMM / OpenFF schemas from emmet-core by @esoteric-ephemera in #1290
• Bump pytest-cov from 6.2.1 to 6.3.0 by @dependabot[bot] in #1291
• Bump pytest from 8.4.1 to 8.4.2 by @dependabot[bot] in #1292
• Bump jupyterlab from 4.4.6 to 4.4.7 by @dependabot[bot] in #1293
• Bump pytest-cov from 6.3.0 to 7.0.0 by @dependabot[bot] in #1296
• Bump pytest-mock from 3.14.1 to 3.15.0 by @dependabot[bot] in #1295
• Compliance with emmet-core 0.85.0 by @esoteric-ephemera in #1301
• Bump fireworks from 2.0.5 to 2.0.6 by @dependabot[bot] in #1308
• Bump furo from 2025.7.19 to 2025.9.25 by @dependabot[bot] in #1307
• Update jobflow-remote link in documentation by @naveenmohandas in #1310
• Bump openmm from 8.1.1 to 8.2.0 by @dependabot[bot] in #1052
• Bump calorine from 3.1 to 3.2 by @dependabot[bot] in #1288
• Inconsistent behavior of adsorption workflow by @esoteric-ephemera in #1311

New Contributors

• @naveenmohandas made their first contribution in #1310

Full Changelog: v0.0.21...v0.0.22

v0.0.22rc1

What's Changed

Bug Fixes 🐛

• ASE MD NPT bug fixes + housekeeping by @esoteric-ephemera in #1255

Other Changes

• updated zenodo DOI by @hrushikesh-s in #1211
• Fix zenodo link on readme by @JaGeo in #1215
• ML forcefields bug fixes by @esoteric-ephemera in #1220
• Bump mp-api from 0.45.4 to 0.45.7 by @dependabot[bot] in #1223
• Bump ijson from 3.3.0 to 3.4.0 by @dependabot[bot] in #1225
• Bump typing-extensions from 4.13.2 to 4.14.0 by @dependabot[bot] in #1227
• Bump pytest-cov from 6.1.1 to 6.2.1 by @dependabot[bot] in #1228
• Bump ipython from 8.34.0 to 8.37.0 by @dependabot[bot] in #1229
• Update setuptools requirement from <80,>=42 to >=42,<81 by @dependabot[bot] in #1230
• Bump calorine from 3.0 to 3.1 by @dependabot[bot] in #1231
• Bump pytest from 8.3.5 to 8.4.1 by @dependabot[bot] in #1232
• Bump pymatgen from 2024.11.13 to 2025.6.14 by @dependabot[bot] in #1233
• Bump click from 8.2.0 to 8.2.1 by @dependabot[bot] in #1234
• Bump mace-torch from 0.3.12 to 0.3.13 by @dependabot[bot] in #1235
• Bump pydantic from 2.11.3 to 2.11.7 by @dependabot[bot] in #1236
• Bump jobflow from 0.1.19 to 0.2.0 by @dependabot[bot] in #1237
• Bump pytest-mock from 3.14.0 to 3.14.1 by @dependabot[bot] in #1238
• Bump jupyterlab from 4.4.2 to 4.4.4 by @dependabot[bot] in #1239
• Bump matgl from 1.2.6 to 1.2.7 by @dependabot[bot] in #1240
• Bump numpydoc from 1.8.0 to 1.9.0 by @dependabot[bot] in #1242
• Bump custodian from 2025.4.14 to 2025.5.12 by @dependabot[bot] in #1243
• Bump typing-extensions from 4.14.0 to 4.14.1 by @dependabot[bot] in #1244
• Bump pydantic-settings from 2.9.1 to 2.10.1 by @dependabot[bot] in #1246
• Update citations by @JaGeo in #1251
• Fix RelaxConstVolSetGenerator by @gpetretto in #1247
• Bump jupyterlab from 4.4.4 to 4.4.5 by @dependabot[bot] in #1258
• Fix citation blurb in README by @Andrew-S-Rosen in #1259
• Add NEB, ApproxNEB jobs / workflows by @esoteric-ephemera in #1007
• Add code of conduct in accordance with MP Foundation recommmendation by @JaGeo in #1103
• Bump lobsterpy from 0.4.9 to 0.5.0 by @dependabot[bot] in #1029
• Remove VASP_VDW_KERNEL_DIR by @Andrew-S-Rosen in #1267
• Fix: Support 3rd-order elastic tensor computation by @hongyi-zhao in #1213
• Bump mace-torch from 0.3.13 to 0.3.14 by @dependabot[bot] in #1274
• Bump custodian from 2025.5.12 to 2025.8.13 by @dependabot[bot] in #1276
• Bump lobsterpy from 0.5.0 to 0.5.7 by @dependabot[bot] in #1277
• Bump furo from 2024.8.6 to 2025.7.19 by @dependabot[bot] in #1278
• Bump jupyterlab from 4.4.5 to 4.4.6 by @dependabot[bot] in #1279
• [Breaking] ML forcefields trajectory updates by @esoteric-ephemera in #1219
• Bump matgl from 1.2.7 to 1.3.0 by @dependabot[bot] in #1280
• Housekeeping by @esoteric-ephemera in #1270
• Bump python-ulid from 3.0.0 to 3.1.0 by @dependabot[bot] in #1282
• Bug fixes in force field flows + housekeeping by @esoteric-ephemera in #1286
• Single source of truth for optional deps in pyproject.toml by @janosh in #1036

Full Changelog: v0.0.21...v0.0.22rc1

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