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
- Bump nequip from 0.17.0 to 0.17.1 by @dependabot[bot] in #1444
- Bump ipython from 9.10.0 to 9.10.1 by @dependabot[bot] in #1446
- Bump fireworks from 2.0.9 to 2.1.2 by @dependabot[bot] in #1429
- Bump pytest-cov from 7.0.0 to 7.1.0 by @dependabot[bot] in #1431
- Auto-update pre-commit hooks by @github-actions[bot] in #1396
- Cleanup: dtypes, elastic tensors, citations by @esoteric-ephemera in #1442
New Contributors
- @tomdemeyere made their first contribution in #1332
- @lan496 made their first contribution in #1360
- @thomasloux made their first contribution in #1365
- @tjaffrel made their first contribution in #1163
- @tawe141 made their first contribution in #1339
- @frostedoyster made their first contribution in #1402
- @cote3804 made their first contribution in #955
Full Changelog: v0.0.23...v0.1.0