Releases: materialsproject/atomate2
Releases · materialsproject/atomate2
v0.1.1
What's Changed
Other Changes
- fix mismatch between pymatgen and atomate2 key for Clarke thermal con… by @hrushikesh-s in #1448
- MLFF elastic workflow stability by @esoteric-ephemera in #1449
- Stabilze forcefield dependencies by @esoteric-ephemera in #1452
Full Changelog: v0.1.0...v0.1.1
Contributors
esoteric-ephemera and hrushikesh-s
Assets 2
v0.1.0
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 🛠
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
What's Changed
Enhancements 🛠
Other Changes
- Improve type safety and documentation in powerups modules by @tomdemeyere in #1332
- Update pymongo requirement from <=4.10.1 to <=4.15.5 by @dependabot[bot] in #1344
- Bump numpydoc from 1.9.0 to 1.10.0 by @dependabot[bot] in #1340
- Nequip API change by @esoteric-ephemera in #1347
- Bump fireworks from 2.0.6 to 2.0.8 by @dependabot[bot] in #1342
- Bump mdanalysis from 2.9.0 to 2.10.0 by @dependabot[bot] in #1349
- Bump ipython from 8.37.0 to 9.8.0 by @dependabot[bot] in #1351
- fix CI dependencies by @esoteric-ephemera in #1359
- Bump matgl from 2.0.4 to 2.0.6 by @dependabot[bot] in #1356
- forcefields: Standardize MLFF handling and maker naming by @lan496 in #1360
- forcefields: allow specifying custom calculator in forcefield makers by @lan496 in #1362
- Fix JSONStore and add MemoryStore option in Installation Docs by @thomasloux in #1365
- Clarify pressure parameter description in qha.py by @Andrew-S-Rosen in #1358
- Move pre-commit in dev for automatic install by @thomasloux in #1366
- Bump furo from 2025.9.25 to 2025.12.19 by @dependabot[bot] in #1355
- Bump jupyterlab from 4.5.0 to 4.5.1 by @dependabot[bot] in #1368
- Clean up structure/molecule aliases in ASE / MLFF jobs by @esoteric-ephemera in #1354
- Bump sphinx from 8.1.3 to 9.0.4 by @dependabot[bot] in #1363
- Transformation makers and SQS by @esoteric-ephemera in #1322
- Update netcdf4 requirement from <1.7.4 to <1.7.5 by @dependabot[bot] in #1371
- Bump ipython from 9.8.0 to 9.9.0 by @dependabot[bot] in #1370
- Update pymongo requirement from <=4.15.5 to <=4.16.0 by @dependabot[bot] in #1373
- Bump calorine from 3.2 to 3.3 by @dependabot[bot] in #1374
- MOF workflow by @tjaffrel in #1163
- Add support for Torchsim by @orionarcher in #1335
- [WIP] Fix relax_maker=None in MagneticOrderingsMaker by @tawe141 in #1339
- Auto-update pre-commit hooks by @github-actions[bot] in #1323
- Update LOBSTER output files list by @naik-aakash in #1044
- Bump tensorflow-cpu from 2.16.2 to 2.20.0 by @dependabot[bot] in #1345
- Update jobflow requirement from <0.3.0,>=0.1.11 to >=0.1.11,<0.4.0 by @dependabot[bot] in #1382
- Openff tests by @esoteric-ephemera in #1383
- Update setuptools requirement from <81,>=42 to >=42,<83 by @dependabot[bot] in #1381
- Bump jupyterlab from 4.5.1 to 4.5.3 by @dependabot[bot] in #1380
- Bump sphinx-design from 0.6.1 to 0.7.0 by @dependabot[bot] in #1379
- Bump myst-parser from 4.0.1 to 5.0.0 by @dependabot[bot] in #1372
- Bump sphinx from 8.2.3 to 9.0.4 by @dependabot[bot] in #1387
- Bump pytest-split from 0.10.0 to 0.11.0 by @dependabot[bot] in #1385
- Reorganize forcefield tests by @esoteric-ephemera in #1388
- Bump mace-torch from 0.3.14 to 0.3.15 by @dependabot[bot] in #1391
- Bump monty from 2025.3.3 to 2026.2.18 by @dependabot[bot] in #1392
- Bump dgl from 2.2.0 to 2.2.1 by @dependabot[bot] in #1394
- Inherit magmoms by default in VASP NSCF sets by @esoteric-ephemera in #1389
- Bump mattersim from 1.2.0 to 1.2.1 by @dependabot[bot] in #1398
- Fix: BinningAutoBatcher/InFlightAutoBatcher ignores model.memory_scales_with by @orionarcher in #1397
- Fix yaml serialization in phonon wf + add EPFL UPET models by @esoteric-ephemera in #1400
- Bump jupyterlab from 4.5.4 to 4.5.5 by @dependabot[bot] in #1399
- Update UPET default by @frostedoyster in #1402
- Fix docstrings in
ForceFieldQhaMakerby @Andrew-S-Rosen in #1405 - Add missing docstring for
allow_orthorhombicinCommonQhaMakerby @Andrew-S-Rosen in #1406 - Make the initial relax maker in
ForceFieldQhaMakerconsistent and increasestepsby @Andrew-S-Rosen in #1414 - Fix duplicate file writing operation in
ForceFieldQhaMakerby @Andrew-S-Rosen in #1413 - Bump fireworks from 2.0.8 to 2.0.9 by @dependabot[bot] in #1417
- Bump nequip-allegro from 0.8.1 to 0.8.2 by @dependabot[bot] in #1418
- Bump sevenn from 0.12.0 to 0.12.1 by @dependabot[bot] in #1419
- Bump nequip from 0.16.2 to 0.17.0 by @dependabot[bot] in #1422
- Fix argument passing to ASE calculators in force field flow makers by @Andrew-S-Rosen in #1409
- Addition of JDFTx code by @cote3804 in #955
- Bump torch-dftd from 0.5.2 to 0.5.3 by @dependabot[bot] in #1427
- Bump jupyterlab from 4.5.5 to 4.5.6 by @dependabot[bot] in #1428
- Bump pytest from 8.4.2 to 9.0.2 by @dependabot[bot] in #1343
- Housekeeping:
relax_shapein ASE / MLFFs + docs updates by @esoteric-ephemera in #1425 - Add try/except import on LobsterSet module from pymatgen by @tomdemeyere in #1437
- Bump pymatgen from 2025.10.7 to 2026.3.23 by @dependabot[bot] in #1430
- adding file type to PDF by @hrushikesh-s in #1439
- Bump deepmd-kit from 3.1.2 to 3.1.3 by @dependabot[bot] in #1434
- Bump openmm from 8.4.0.post2 to 8.5.0 by @dependabot[bot] in #1433
- B...
Contributors
lan496, Andrew-S-Rosen, and 14 other contributors
Assets 2
v0.0.23
What's Changed
Other Changes
- fix(docs): revise python version example by @ramonmi in #1313
- Readd aims magnetism test by @tpurcell90 in #1137
- Bump openmm from 8.2.0 to 8.3.1 by @dependabot[bot] in #1315
- Bump pymatgen from 2025.6.14 to 2025.10.7 by @dependabot[bot] in #1317
- Fix abipy test runner inconsistency by @esoteric-ephemera in #1319
- Bump jupyterlab from 4.4.7 to 4.4.9 by @dependabot[bot] in #1318
- Update phonopy requirement from <2.43.3,>=1.10.8 to >=1.10.8,<2.43.6 by @dependabot[bot] in #1320
- Auto-update pre-commit hooks by @github-actions[bot] in #1114
- Bump openmm from 8.3.1 to 8.4.0 by @dependabot[bot] in #1324
- emmet 0.86.1 compatibility by @esoteric-ephemera in #1325
- Bump matgl from 1.3.0 to 2.0.4 by @dependabot[bot] in #1337
- Bump openmm from 8.4.0 to 8.4.0.post2 by @dependabot[bot] in #1338
- Bump jupyterlab from 4.4.10 to 4.5.0 by @dependabot[bot] in #1336
- Feat: Add DeepMD MLFF support by @MoseyQAQ in #999
- Molecule for forcefield by @yaoyi92 in #1127
New Contributors
- @ramonmi made their first contribution in #1313
- @MoseyQAQ made their first contribution in #999
- @yaoyi92 made their first contribution in #1127
Full Changelog: v0.0.22...v0.0.23
Contributors
yaoyi92, tpurcell90, and 4 other contributors
Assets 2
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_DIRby @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.tomlby @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
Contributors
gpetretto, Andrew-S-Rosen, and 7 other contributors
Assets 2
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_DIRby @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.tomlby @janosh in #1036
Full Changelog: v0.0.21...v0.0.22rc1
Contributors
gpetretto, Andrew-S-Rosen, and 6 other contributors
Assets 2
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 🛠
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
Contributors
JaGeo, Jonas-Finkler, and naik-aakash
Assets 2
v0.0.20
Enhancements 🛠
- Add MatPES forcefields by @esoteric-ephemera in #1158
- Add
DynamicOpenMMFlowMakerfor 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
Contributors
tpurcell90, shehan807, and 4 other contributors
Assets 2
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_displacementsmagmom 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
PhononMakeradd options tocalculate_pdosand 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.ntypespin 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
Contributors
jmmshn, JaGeo, and 7 other contributors
Assets 2
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
ruffPLC0206 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
Contributors
tpurcell90, hongyi-zhao, and 7 other contributors
Assets 2
v0.0.17
Bug Fixes 🐛
- Fix
prev_dirbehavior in input set generator ofMPGGAStaticMakerby @Andrew-S-Rosen in #996
Documentation 📖
House-Keeping 🧹
- Excise openff dependency from OpenMM testing by @orionarcher in #993
- Use
pytest-splitto parallelize across 3 runners and speedup CI by @esoteric-ephemera in #985
Full Changelog: v0.0.16...v0.0.17
Contributors
Andrew-S-Rosen, orionarcher, and 2 other contributors