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