pyiron_atomistics 0.6.17

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1600
• Increase lammps parsing robustness by @Leimeroth in #1601
• Remove input_functions.py which was never used and is going to be rep… by @samwaseda in #1603
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1605
• Update pyiron_base and pylammpsmpi by @jan-janssen in #1606

Full Changelog: pyiron_atomistics-0.6.16...pyiron_atomistics-0.6.17

pyiron_atomistics 0.6.16

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1596
• Bump mendeleev from 0.18.1 to 0.19.0 by @dependabot in #1597
• Bump pint from 0.24.3 to 0.24.4 by @dependabot in #1598

Full Changelog: pyiron_atomistics-0.6.15...pyiron_atomistics-0.6.16

pyiron_atomistics 0.6.15

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1588
• Update pyiron_base to 0.10.5 by @jan-janssen in #1591
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1593
• Bump pyiron-base from 0.10.5 to 0.10.6 by @dependabot in #1594

Full Changelog: pyiron_atomistics-0.6.14...pyiron_atomistics-0.6.15

pyiron_atomistics-0.6.14

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1576
• Bump mendeleev from 0.17.0 to 0.18.0 by @dependabot in #1577
• Bump mendeleev from 0.18.0 to 0.18.1 by @dependabot in #1579
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1582
• Update pyiron_base to 0.10.3 by @jan-janssen in #1586
• Vasp: Fix issue with slash in POTCAR name by @jan-janssen in #1573
• Update pyiron_base to 0.10.4 by @jan-janssen in #1587
• Bump h5py from 3.11.0 to 3.12.1 by @dependabot in #1572

Full Changelog: pyiron_atomistics-0.6.13...pyiron_atomistics-0.6.14

pyiron_atomistics 0.6.13

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1557
• Map all commands of Sphinx by @samwaseda in #1558
• Bump scikit-learn from 1.5.1 to 1.5.2 by @dependabot in #1560
• Bump mp-api from 0.42.1 to 0.42.2 by @dependabot in #1561
• Switch to os.path.join() by @jan-janssen in #1563
• Vasp test - replace posixpath with os.path by @jan-janssen in #1564
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1565
• added vscode settings to gitignore by @skatnagallu in #1566
• Changes to sphinx log file parsing and spin detection by @skatnagallu in #1568
• Bump pandas from 2.2.2 to 2.2.3 by @dependabot in #1569
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1570

Full Changelog: pyiron_atomistics-0.6.12...pyiron_atomistics-0.6.13

pyiron_atomistics 0.6.12

What's Changed

• Bump pyiron-base from 0.9.12 to 0.10.0 by @dependabot in #1531
• Bump pylammpsmpi from 0.2.23 to 0.2.24 by @dependabot in #1540
• Pass axis in QHA job plotting by @pmrv in #1543
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1546
• Bump pylammpsmpi from 0.2.24 to 0.2.25 by @dependabot in #1548
• VASP: Add collect_output() function again by @jan-janssen in #1541
• Remove conda default channel by @jan-janssen in #1547
• clears output for restarted jobs by @skatnagallu in #1549
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1550
• Update pyiron_base to 0.10.1 by @jan-janssen in #1554
• Emit error when trying to set negative number of empty bands in DFT by @pmrv in #1542
• Merge main by @jan-janssen in #1555
• Nicer error message when no potential tables configured by @pmrv in #1537

Full Changelog: pyiron_atomistics-0.6.11...pyiron_atomistics-0.6.12

pyiron_atomistics 0.6.11

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1519
• Bump pyscal3 from 3.2.6 to 3.2.7 by @dependabot in #1521
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1524
• Bump pyiron-base from 0.9.11 to 0.9.12 by @dependabot in #1525
• Bump pyiron-snippets from 0.1.3 to 0.1.4 by @dependabot in #1522
• Use ResourceResolvers in lammps/vasp/sphinx by @pmrv in #1527
• Bump matplotlib from 3.9.1 to 3.9.2 by @dependabot in #1526
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1530
• Bump mp-api from 0.41.2 to 0.42.1 by @dependabot in #1532
• Bump structuretoolkit from 0.0.27 to 0.0.28 by @dependabot in #1534
• Bump scipy from 1.14.0 to 1.14.1 by @dependabot in #1533

Full Changelog: pyiron_atomistics-0.6.10...pyiron_atomistics-0.6.11

pyiron_atomistics-0.6.10

What's Changed

• Update LAMMPS to 2024.06.27 by @jan-janssen in #1507
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1511
• Update pylammpsmpi 0.2.23 by @jan-janssen in #1510
• Always set retain_charge_density/electrostatic_potential by @pmrv in #1514
• Fix NBLOCK parsing in Vasp>=6 by @pmrv in #1516
• Use .content rather than .project_hdf5 by @pmrv in #1509
• Update pyiron_base to 0.9.11 by @jan-janssen in #1517

Full Changelog: pyiron_atomistics-0.6.9...pyiron_atomistics-0.6.10

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