pyiron_atomistics 0.5.4

What's Changed

• Fix phonopy example by @jan-janssen in #1400
• Update pyiron_base to 0.8.3 by @jan-janssen in #1401
• Fix bug for interface method reloading jobs by @jan-janssen in #1402
• [minor] Remove duplicate cells by @samwaseda in #1403
• Fix elastic matrix to be compatible with atomistics by @jan-janssen in #1404

Full Changelog: pyiron_atomistics-0.5.3...pyiron_atomistics-0.5.4

pyiron_atomistics 0.5.3

What's Changed

• Update first_steps.ipynb by @jan-janssen in #1393
• Fix vasp potentials for GenericMasters by @jan-janssen in #1395
• Remove elastic tensor job by @jan-janssen in #1388
• Bump pylammpsmpi from 0.2.15 to 0.2.18 by @dependabot in #1397
• Sphinx fix order by @samwaseda in #1396
• Update atomistics to 0.1.27 by @jan-janssen in #1399

Full Changelog: pyiron_atomistics-0.5.2...pyiron_atomistics-0.5.3

pyiron_atomistics 0.5.2

What's Changed

• Update to Python 3.12 by @jan-janssen in #1381
• Fix versions for testing Jupyter notebooks by @jan-janssen in #1383
• Merge main by @jan-janssen in #1384
• Update scikit-learn to 1.4.2 by @jan-janssen in #1385
• Update CI to use python 3.12 for building notebooks by @jan-janssen in #1382
• Use Python 3.12 as default for continuous integration by @jan-janssen in #1386
• Update pyproject.toml by @jan-janssen in #1387
• Add ElasticMatrixJob by @jan-janssen in #1375
• Set upper limit for Python version by @jan-janssen in #1389
• Bump spglib from 2.3.1 to 2.4.0 by @dependabot in #1391
• changed the generic cells property by @skatnagallu in #1379
• Bump h5py from 3.10.0 to 3.11.0 by @dependabot in #1390

Full Changelog: pyiron_atomistics-0.5.1...pyiron_atomistics-0.5.2

pyiron_atomistics 0.5.1

What's Changed

• [Critical] Ensure atom order in Sphinx by @samwaseda in #1372
• Update pyiron_base to 0.8.1 by @jan-janssen in #1380
• Bump scipy from 1.12.0 to 1.13.0 by @dependabot in #1373
• Bump matplotlib from 3.8.3 to 3.8.4 by @dependabot in #1374

Full Changelog: pyiron_atomistics-0.5.0...pyiron_atomistics-0.5.1

pyiron_atomistics 0.5.0

What's Changed

• Bump pyiron-base from 0.7.12 to 0.8.0 by @dependabot in #1370
• Atoms: Implement from_dict() by @jan-janssen in #1355
• AtomisticGenericJob, Lammps and Vasp: Implement from_dict() by @jan-janssen in #1356

Full Changelog: pyiron_atomistics-0.4.18...pyiron_atomistics-0.5.0

pyiron_atomistics 0.4.18

What's Changed

• Fix typo by @pmrv in #1342
• add keyword to blockdict by @Leimeroth in #1349
• Lammps: Fix final structure not being stored by @jan-janssen in #1341
• Bump mp-api from 0.39.5 to 0.40.1 by @dependabot in #1345
• Bump pylammpsmpi from 0.2.13 to 0.2.14 by @dependabot in #1344
• Bump pandas from 2.2.0 to 2.2.1 by @dependabot in #1346
• Bump mp-api from 0.41.0 to 0.41.1 by @dependabot in #1351
• Import MPRester also in by_id by @pmrv in #1352
• Fix typo in pyxtal wrapper by @pmrv in #1354
• Bump mp-api from 0.41.1 to 0.41.2 by @dependabot in #1358
• Bump pyiron-base from 0.7.10 to 0.7.11 by @dependabot in #1357
• Update atomistics to 0.1.24 by @jan-janssen in #1359
• Bump phonopy from 2.21.2 to 2.22.0 by @dependabot in #1363
• Fix inspect_empirical_potentials typo again by @pmrv in #1364
• Lammps refactor species ordering by @Leimeroth in #1361
• Update pyiron_base to 0.7.12 by @jan-janssen in #1365
• Add "region" to control.py by @prince-mathews in #1366
• Bump phonopy from 2.22.0 to 2.22.1 by @dependabot in #1369
• Wrap Vasp collect in try/except by @pmrv in #1347

Full Changelog: pyiron_atomistics-0.4.17...pyiron_atomistics-0.4.18

pyiron_atomistics-0.4.17

What's Changed

• Auto reload calphy output on job finishing by @pmrv in #1335
• update calphy interface by @srmnitc in #1334
• rebase: Update the temperature reading in outcar.py by @pmrv in #1337
• add fix for output not being populated automatically by @srmnitc in #1339
• Lammps: use recursive=True in read_dict_from_hdf() by @jan-janssen in #1338

Full Changelog: pyiron_atomistics-0.4.16...pyiron_atomistics-0.4.17

pyiron_atomistics 0.4.16

What's Changed

• Bump scikit-learn from 1.4.0 to 1.4.1.post1 by @dependabot in #1329
• Bump phonopy from 2.21.0 to 2.21.2 by @dependabot in #1330
• Bump matplotlib from 3.8.2 to 3.8.3 by @dependabot in #1331
• Update pyiron_base to 0.7.9 by @jan-janssen in #1333

Full Changelog: pyiron_atomistics-0.4.15...pyiron_atomistics-0.4.16

pyiron_atomistics 0.4.15

What's Changed

• Merge main by @jan-janssen in #1320
• Use dot notation by @jan-janssen in #1321
• Merge main by @jan-janssen in #1323
• [minor] Make height available in plot3d by @samwaseda in #1314
• Files file not found by @jan-janssen in #1324
• Merge main by @jan-janssen in #1325
• Deprecate workdir path getter in favour of job.files by @pmrv in #1319
• Add pyxtal wrapper by @pmrv in #1093
• Call collect_output when VASP job is not compressed at restart by @samwaseda in #1315
• Bump base by @liamhuber in #1326

Full Changelog: pyiron_atomistics-0.4.14...pyiron_atomistics-0.4.15

pyiron_atomistics 0.4.14

What's Changed

• Add core.* files to .gitignore by @jan-janssen in #1313
• Bump structuretoolkit from 0.0.18 to 0.0.21 by @dependabot in #1317
• Bump numpy from 1.26.3 to 1.26.4 by @dependabot in #1316

Full Changelog: pyiron_atomistics-0.4.13...pyiron_atomistics-0.4.14