Releases: pyiron/pyiron_atomistics
Releases · pyiron/pyiron_atomistics
pyiron_atomistics-0.6.3
What's Changed
- Bump phonopy from 2.24.2 to 2.24.3 by @dependabot in #1464
- Update scipy to 1.14.0 by @jan-janssen in #1466
- Update pint to 0.24.1 by @jan-janssen in #1467
- Solvation energy 3 by @jan-janssen in #1469
- parse ediel_sol from OUTCAR by @jyang2009 in #1465
New Contributors
- @jyang2009 made their first contribution in #1465
Full Changelog: pyiron_atomistics-0.6.2...pyiron_atomistics-0.6.3
pyiron_atomistics-0.6.2
What's Changed
- Bump phonopy from 2.23.1 to 2.24.2 by @dependabot in #1450
- Vasp: Refactor bader analysis by @jan-janssen in #1453
- VASP: Encapsulate the output parser in the parse_vasp_output() function by @jan-janssen in #1452
- Vasp submit to executor by @jan-janssen in #1454
- Merge main by @jan-janssen in #1455
- Merge main by @jan-janssen in #1456
- Lammps submit to executor by @jan-janssen in #1451
- Additional inputs to phonopy by @raynol-dsouza in #1418
- remove calc_static from DFT by @samwaseda in #1457
- Update pyiron_base, pyiron_snippets, pint and structuretoolkit by @jan-janssen in #1460
- Merge main by @jan-janssen in #1461
- LAMMPS: Implement calculate() function by @jan-janssen in #1446
- VASP: Implement get_input_file_dict() by @jan-janssen in #1447
- Change index error in electronic structure to warning by @samwaseda in #1459
- Update pyiron_base to 0.9.4 by @jan-janssen in #1462
Full Changelog: pyiron_atomistics-0.6.1...pyiron_atomistics-0.6.2
pyiron_atomistics-0.6.1
What's Changed
- Update Mendeleev to 0.17.0 by @jan-janssen in #1442
- Remove setting calculation mode in
ElasticMatrixJob
by @samwaseda in #1443 - [patch] remove initial magnetic moments by @samwaseda in #1444
- Refactor Vasp output classes by @pmrv in #1426
- Do not access files accidentely in interactive output by @pmrv in #1348
- Update pyiron_base to 0.9.1 by @jan-janssen in #1445
Full Changelog: pyiron_atomistics-0.6.0...pyiron_atomistics-0.6.1
pyiron_atomistics-0.6.0
What's Changed
- Switch from Sphinx Documentation to Jupyterbook by @jan-janssen in #1405
- Remove nglview installation from mybinder setup by @jan-janssen in #1406
- mybinder - remove test_benchmarks by @jan-janssen in #1407
- fix links by @jan-janssen in #1408
- move readme file by @jan-janssen in #1409
- fix readme file by @jan-janssen in #1410
- Fix readme image by @jan-janssen in #1411
- Fix structure analysis in elastic matrix by @jan-janssen in #1414
- Add Edit button to documentation by @jan-janssen in #1415
- Update the data mining example by @jan-janssen in #1416
- update pyiron_base to 0.8.4 by @jan-janssen in #1417
- Bump mendeleev from 0.15.0 to 0.16.1 by @dependabot in #1421
- patches in default LORBIT writing by @ligerzero-ai in #1424
- Add OutcarCollectError and catch it in Vasp.collect by @pmrv in #1394
- Bump mendeleev from 0.16.1 to 0.16.2 by @dependabot in #1427
- Bump structuretoolkit from 0.0.22 to 0.0.23 by @dependabot in #1428
- Bump scikit-learn from 1.4.2 to 1.5.0 by @dependabot in #1429
- Bump scipy from 1.13.0 to 1.13.1 by @dependabot in #1430
- Bump pylammpsmpi from 0.2.18 to 0.2.19 by @dependabot in #1433
- Run CI on stacked pull requests by @jan-janssen in #1437
- [patch] replace logger with snippets version by @liamhuber in #1438
- [patch] use ImportAlarm from pyiron_snippets by @liamhuber in #1431
- [patch] use deprecate from pyiron_snippets by @liamhuber in #1432
- Update pyiron_base to 0.9.0 by @jan-janssen in #1439
Full Changelog: pyiron_atomistics-0.5.4...pyiron_atomistics-0.6.0
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