What's Changed
Bug Fixes 🐛
- Breaking: Use phonopy's sum over the q-point mesh for the phonon thermal properties by @hrushikesh-s in #1576
Other Changes
- Bump calorine from 3.4 to 3.5 by @dependabot[bot] in #1513
- Bump wandb from 0.28.0 to 0.28.1 by @dependabot[bot] in #1516
- Bump nequip from 0.18.0 to 0.19.0 by @dependabot[bot] in #1514
- Bump monty from 2026.5.18 to 2026.7.16 by @dependabot[bot] in #1515
- Mention commit option in readme by @JaGeo in #1519
- Bump jupyterlab from 4.6.1 to 4.6.3 by @dependabot[bot] in #1524
- Update setuptools requirement from <84,>=42 to >=42,<85 by @dependabot[bot] in #1522
- Bump ipython from 9.15.0 to 9.16.1 by @dependabot[bot] in #1521
- Bump fireworks from 2.1.3 to 2.1.4 by @dependabot[bot] in #1525
- Bump wandb from 0.28.1 to 0.28.2 by @dependabot[bot] in #1526
- Bump pymatgen-core from 2026.5.18 to 2026.8.13 by @dependabot[bot] in #1523
- Update pymongo requirement from <=4.16.0 to <=4.17.0 by @dependabot[bot] in #1465
- Auto-update pre-commit hooks by @github-actions[bot] in #1467
- Bump openmm from 8.5.2 to 8.6.0 by @dependabot[bot] in #1531
- Bump deepmd-kit from 3.1.3 to 3.2.0 by @dependabot[bot] in #1532
- Replace duplicate vasp set with temporary getattr by @esoteric-ephemera in #1535
- Fix
structurefield shadowingsort_structureinVaspInputGeneratorby @ThomasWarford in #1530 - Update phonopy requirement from <4,>=2.43.6 to >=2.43.6,<5 by @dependabot[bot] in #1500
- Auto-update pre-commit hooks by @github-actions[bot] in #1538
- Bump wandb from 0.28.2 to 0.29.0 by @dependabot[bot] in #1539
- Bump nequip from 0.19.0 to 0.19.1 by @dependabot[bot] in #1541
- Bump ipython from 9.16.1 to 9.17.1 by @dependabot[bot] in #1540
- Update pymongo requirement from <=4.17.0 to <=4.18.0 by @dependabot[bot] in #1542
- Bump pymatgen-core from 2026.8.13 to 2026.8.30 by @dependabot[bot] in #1543
- Bump wandb from 0.29.0 to 0.30.0 by @dependabot[bot] in #1548
- Update pymongo requirement from <=4.18.0 to <=4.18.1 by @dependabot[bot] in #1546
- Lattice dynamics workflow using Pheasy by @hrushikesh-s in #1063
- Run TorchSim model backend tests in CI by @akwarii in #1549
- Re-attach structure properties and support D3 dispersion in TorchSim by @akwarii in #1544
- Harmonic lattice dynamics workflow using hiPhive by @hrushikesh-s in #1062
- Cite the phonon database preprint in the pheasy docs by @hrushikesh-s in #1551
- Enhance dev tutorial with Maker example and link missing tutorials by @akwarii in #1550
- Enhance add-ons documentation for atomate2 by @JaGeo in #1552
- Revise README for clarity and consistency by @JaGeo in #1553
- Bump numpydoc from 1.10.0 to 1.11.0 by @dependabot[bot] in #1556
- Bump openmm from 8.6.0 to 8.6.1 by @dependabot[bot] in #1555
- Update phonopy requirement from <4,>=2.43 to >=2.43,<5 by @dependabot[bot] in #1554
- Amset interpolation convergence by @Jackbt21 in #1537
- Bump hiphive from 1.3.1 to 1.5 by @dependabot[bot] in #1557
- Bump calorine from 3.5 to 4.0 by @dependabot[bot] in #1561
- Update pymongo requirement from <=4.18.1 to <=4.18.2 by @dependabot[bot] in #1564
- Bump jupyterlab from 4.6.3 to 4.6.4 by @dependabot[bot] in #1563
- Bump pymatgen-core from 2026.8.30 to 2026.9.23 by @dependabot[bot] in #1565
- Bump pymatgen from 2026.5.4 to 2026.9.24 by @dependabot[bot] in #1562
- Fix numerical residues in symmetry-expanded elastic strains by @xhuang-lila in #1534
- Download the MPMorph average volume file through the figshare API by @guillaumegay13 in #1566
- Fix pheasy anharmonic fitting and add fit options by @hrushikesh-s in #1558
- Add thermal expansion workflow (CTEMaker) by @hrushikesh-s in #1559
- Include tmax in the phonon temperature grid and default to 1000 K, matching phonopy by @computron in #1568
- Bump pytest-mock from 3.15.1 to 3.16.0 by @dependabot[bot] in #1569
- Add force field Born charges and dielectric tensors with MACE-Field by @hrushikesh-s in #1573
- Title: Fix FrequencyOptFlatteningMaker output and prev_dir; test the flattening loop by @rohithsrinivaas in #1579
- Move the pheasy and ALM git pins from extras to dependency groups by @hrushikesh-s in #1575
- Pin pydantic below 2.14 in the strict extras by @hrushikesh-s in #1584
- Breaking: Converge the pheasy harmonic LASSO fit with --tol 1e-8 by @hrushikesh-s in #1586
- Require python>=3.12 by @esoteric-ephemera in #1593
- Bump pymatgen-core from 2026.9.23 to 2026.10.2 by @dependabot[bot] in #1594
- Bump sphinx from 9.0.4 to 9.1.0 by @dependabot[bot] in #1595
- Update pydantic requirement from <2.14 to <2.15 by @dependabot[bot] in #1596
- Update pymongo requirement from <=4.18.2 to <=4.18.3 by @dependabot[bot] in #1597
- Bump torch-sim-atomistic from 0.6.1 to 0.6.2 by @dependabot[bot] in #1598
- Seed the Langevin forces and add a Nose-Hoover chain NVT preset to AseMDMaker by @hrushikesh-s in #1587
- fix torchsim upet tests by @esoteric-ephemera in #1599
- Remove the pydantic pin and require emmet-core>=0.87.3 by @hrushikesh-s in #1589
- Update pymongo requirement from <=4.18.3 to <=4.19.0 by @dependabot[bot] in #1612
New Contributors
- @ThomasWarford made their first contribution in #1530
- @Jackbt21 made their first contribution in #1537
- @xhuang-lila made their first contribution in #1534
- @guillaumegay13 made their first contribution in #1566
- @computron made their first contribution in #1568
Full Changelog: v0.1.5...v0.1.6