Releases: pyiron/pyiron_atomistics
Releases · pyiron/pyiron_atomistics
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
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