pyiron_atomistics 0.6.9

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1503
• Enable Python 3.9 tests again - for lower bound by @jan-janssen in #1504
• Update pylammpsmpi to 0.2.22 by @jan-janssen in #1505

New Contributors

• @pre-commit-ci made their first contribution in #1503

Full Changelog: pyiron_atomistics-0.6.8...pyiron_atomistics-0.6.9

pyiron_atomistics 0.6.8

What's Changed

• Sphinx: Fix check_setup() for band structure calculation by @skatnagallu in #1500
• Bump pyiron-snippets from 0.1.2 to 0.1.3 by @dependabot in #1493

Full Changelog: pyiron_atomistics-0.6.7...pyiron_atomistics-0.6.8

pyiron_atomistics 0.6.7

What's Changed

• Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in #1495
• ruff fixes by @jan-janssen in #1496
• Fixes for LAMMPS interactive by @jan-janssen in #1497
• Update pyiron_base to 0.9.9 by @jan-janssen in #1498

Full Changelog: pyiron_atomistics-0.6.6...pyiron_atomistics-0.6.7

pyiron_atomistics 0.6.6

What's Changed

• Update pylammpsmpi to 0.2.21 by @jan-janssen in #1494

Full Changelog: pyiron_atomistics-0.6.5...pyiron_atomistics-0.6.6

pyiron_atomistics-0.6.5

What's Changed

• Bump spglib from 2.4.0 to 2.5.0 by @dependabot in #1490
• Bump pyscal3 from 3.2.5 to 3.2.6 by @dependabot in #1489
• Bump phonopy from 2.26.3 to 2.26.5 by @dependabot in #1492
• Bump pint from 0.24.1 to 0.24.3 by @dependabot in #1491

Full Changelog: pyiron_atomistics-0.6.4...pyiron_atomistics-0.6.5

pyiron_atomistics-0.6.4

What's Changed

• Update dependabot.yml by @jan-janssen in #1470
• Delay NGLview import by @jan-janssen in #1474
• Bump phonopy from 2.24.3 to 2.25.0 by @dependabot in #1475
• Bump matplotlib from 3.8.4 to 3.9.0 by @dependabot in #1420
• Bump scikit-learn from 1.5.0 to 1.5.1 by @dependabot in #1479
• AbstractPotential: remove dead parameter by @pmrv in #1481
• Add lammps_function() - use LAMMPS job in a functional approach by @jan-janssen in #1472
• Update pyiron_base to 0.9.6 by @jan-janssen in #1482
• Remove unused argument by @pmrv in #1484
• Bump phonopy from 2.25.0 to 2.26.2 by @dependabot in #1483
• Bump phonopy from 2.26.2 to 2.26.3 by @dependabot in #1485
• Clean up the SxExtOpt because it's gonna be part of a publication by @samwaseda in #1486
• Bump structuretoolkit from 0.0.26 to 0.0.27 by @dependabot in #1488
• Bump matplotlib from 3.9.0 to 3.9.1 by @dependabot in #1480

Full Changelog: pyiron_atomistics-0.6.3...pyiron_atomistics-0.6.4

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