pyiron_atomistics - pyiron_atomistics-0.7.16

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1794
• Bump pyiron-base from 0.14.0 to 0.14.1 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1797
• Bump pyiron-lammps from 0.4.5 to 0.4.6 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1796
• Bump pyiron-vasp from 0.2.10 to 0.2.12 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1798
• Bump pandas from 2.3.1 to 2.3.2 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1795
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1799

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.15...pyiron_atomistics-0.7.16

- Python
Published by jan-janssen 9 months ago

pyiron_atomistics - pyiron_atomistics-0.7.15

What's Changed

• Update pyironvasp to 0.2.10 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1791
• Update pyironbase to 0.14.0 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1792
• Transition from versioneer to hatchling by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1793

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.14...pyiron_atomistics-0.7.15

- Python
Published by jan-janssen 9 months ago

pyiron_atomistics - pyiron_atomistics-0.7.14

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1776
• Bump phonopy from 2.41.1 to 2.43.0 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1778
• Bump mp-api from 0.45.7 to 0.45.8 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1777
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1779
• Bump phonopy from 2.43.0 to 2.43.1 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1780
• Bump pyiron-base from 0.13.3 to 0.13.4 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1782
• Bump pylammpsmpi from 0.2.37 to 0.2.38 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1781
• Bump pylammpsmpi from 0.2.38 to 0.2.39 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1785
• Bump pyiron-lammps from 0.4.3 to 0.4.4 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1784
• Bump structuretoolkit from 0.0.32 to 0.0.33 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1786
• Bump pyiron-vasp from 0.2.7 to 0.2.8 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1783
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1787
• Update pyiron dependencies by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1789

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.13...pyiron_atomistics-0.7.14

- Python
Published by jan-janssen 9 months ago

pyiron_atomistics - pyiron_atomistics-0.7.13

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1772
• Update pyironsnippets to 0.2.0 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1773

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.12...pyiron_atomistics-0.7.13

- Python
Published by jan-janssen 10 months ago

pyiron_atomistics - pyiron_atomistics-0.7.12

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1767
• Bump pylammpsmpi from 0.2.36 to 0.2.37 by @dependabot[bot] in https://github.com/pyiron/pyiron_atomistics/pull/1770
• Update pyironbase to 0.13.3 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1771

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.11...pyiron_atomistics-0.7.12

- Python
Published by jan-janssen 10 months ago

pyiron_atomistics - pyiron_atomistics-0.7.11

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1761
• Bump sphinx-parser from 0.0.1 to 0.0.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1762
• Bump pyiron-base from 0.13.1 to 0.13.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1765
• Bump pyiron-lammps from 0.4.2 to 0.4.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1764
• Bump pyiron-vasp from 0.2.6 to 0.2.7 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1766
• Bump pandas from 2.3.0 to 2.3.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1763

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.10...pyiron_atomistics-0.7.11

- Python
Published by jan-janssen 10 months ago

pyiron_atomistics - pyiron_atomistics-0.7.10

What's Changed

• Fix release to include multiple pyironbase versions by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1759
• Update pylammpsmpi to 0.2.36 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1760

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.9...pyiron_atomistics-0.7.10

- Python
Published by jan-janssen 10 months ago

pyiron_atomistics - pyiron_atomistics-0.7.9

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1743
• Bump phonopy from 2.38.2 to 2.39.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1744
• Bump mp-api from 0.45.5 to 0.45.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1746
• Bump mp-api from 0.45.6 to 0.45.7 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1747
• Bump phonopy from 2.39.0 to 2.40.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1748
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1750
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1754
• Bump phonopy from 2.40.0 to 2.41.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1756
• Fix parsing bugs in Calpy when nprintsteps > 0 by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1757
• Update pyironbase to 0.13.1 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1758

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.8...pyiron_atomistics-0.7.9

- Python
Published by jan-janssen 10 months ago

pyiron_atomistics - pyiron_atomistics-0.7.8

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1731
• [bug] Correct spin check by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1733
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1735
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1737
• Update to pyironbase 0.13.0 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1739
• Bump pandas from 2.2.3 to 2.3.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1738

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.7...pyiron_atomistics-0.7.8

- Python
Published by jan-janssen 11 months ago

pyiron_atomistics - pyiron_atomistics-0.7.7

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1723
• Bump pylammpsmpi from 0.2.34 to 0.2.35 and pyironbase from 0.11.12 to 0.11.13 by @dependabot in https://github.com/pyiron/pyironatomistics/pull/1725
• Bump pyiron-base from 0.11.13 to 0.12.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1726
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1727
• Change ElectronicStructure import path from pyironvasp to atomistics by @prabhath-c in https://github.com/pyiron/pyironatomistics/pull/1728
• Fix ASE compatibility for transferring velocities by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1729

New Contributors

• @prabhath-c made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/1728

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.6...pyiron_atomistics-0.7.7

- Python
Published by jan-janssen 12 months ago

pyiron_atomistics - pyiron_atomistics-0.7.6

What's Changed

• Bump mp-api from 0.45.3 to 0.45.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1716
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1718
• Bump pylammpsmpi from 0.2.33 to 0.2.34 and pyironbase from 0.11.11 to 0.11.12 by @dependabot in https://github.com/pyiron/pyironatomistics/pull/1719
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1720
• Bump mp-api from 0.45.4 to 0.45.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1721
• Bump phonopy from 2.38.1 to 2.38.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1722

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.5...pyiron_atomistics-0.7.6

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.5

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1712
• Bump phonopy from 2.38.0 to 2.38.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1713
• Update pyironbase to 0.11.11 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1714
• Update pylammpsmpi to 0.2.33 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1715

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.4...pyiron_atomistics-0.7.5

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.4

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1708
• Update ase, atomistics, pyironbase, pyironvasp and structuretoolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1711

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.3...pyiron_atomistics-0.7.4

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.3

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1703
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1705
• Update pyironbase and pylammpsmpi by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1707

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.2...pyiron_atomistics-0.7.3

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.2

What's Changed

• Bump atomistics from 0.2.2 to 0.2.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1698
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1700
• Bump spglib from 2.5.0 to 2.6.0 and atomistics from 0.2.3 to 0.2.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1699
• Update pyironbase from 0.11.7 to 0.11.8 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1701

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.1...pyiron_atomistics-0.7.2

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.1

What's Changed

• Bump phonopy from 2.37.0 to 2.37.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1684
• Bump matplotlib from 3.10.0 to 3.10.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1689
• Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1690
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1691
• Update pyironvasp to 0.2.4 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1693
• Give installation warning when no library potential found by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1218
• Bump atomistics from 0.2.1 to 0.2.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1697
• Bump pyiron-base from 0.11.6 to 0.11.7 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1696

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.7.0...pyiron_atomistics-0.7.1

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.7.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1678
• Use pyironlammps LAMMPS parser by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1676
• Bump atomistics from 0.1.35 to 0.2.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1679
• Bump pyiron-lammps from 0.3.2 to 0.4.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1681
• Use sphinxparser by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1682
• Fix sphinx integration tests by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1683
• Bump atomistics from 0.2.0 to 0.2.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1685
• Bump mp-api from 0.45.2 to 0.45.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1686
• Bump pyiron-base from 0.11.5 to 0.11.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1688
• Use pyironvasp by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1687

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.25...pyiron_atomistics-0.7.0

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.25

What's Changed

• Bump mp-api from 0.45.1 to 0.45.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1673
• Bump pyiron-base from 0.11.4 to 0.11.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1675
• Bump h5py from 3.12.1 to 3.13.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1674

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.24...pyiron_atomistics-0.6.25

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.24

What's Changed

• Update continuous integration environment by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1663
• Bump phonopy from 2.36.0 to 2.37.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1664
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1665
• Switch to codecov by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1666
• Bump pylammpsmpi from 0.2.29 to 0.2.30 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1669
• Bump pylammpsmpi from 0.2.30 to 0.2.31 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1671
• Bump structuretoolkit from 0.0.30 to 0.0.31 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1672
• Bump scipy from 1.15.1 to 1.15.2 and atomistics from 0.1.34 to 0.1.35 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1670
• Bump pyiron-base from 0.11.1 to 0.11.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1668

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.23...pyiron_atomistics-0.6.24

- Python
Published by jan-janssen about 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.23

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1651
• Fix readthedocs by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1653
• Read the docs OS update by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1654
• add logic to treat multiple log steps by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/1627
• Bump phonopy from 2.34.0 to 2.34.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1655
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1657
• Bump phonopy from 2.34.1 to 2.35.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1658
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1659
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1660
• Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1661
• Update pyironbase to 0.11.1 and pylammpsmpi to 0.2.29 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1662

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.22...pyiron_atomistics-0.6.23

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.22

What's Changed

• Bump scikit-learn from 1.6.0 to 1.6.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1649
• Bump scipy from 1.15.0 to 1.15.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1650

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.21...pyiron_atomistics-0.6.22

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.21

What's Changed

• Update pylammpsmpi to 0.2.27 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1648

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.20...pyiron_atomistics-0.6.21

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.20

What's Changed

• Bump mp-api from 0.44.0 to 0.45.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1633
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1635
• Bump phonopy from 2.26.6 to 2.33.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1632
• Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1636
• Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1639
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1642
• Bump mp-api from 0.45.0 to 0.45.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1644
• Update pyironbase to 0.10.11 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1645
• Update structuretoolkit 0.0.29 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1647
• Update atomistics 0.1.33 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1646
• Bump ase from 3.23.0 to 3.24.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1638
• Bump scipy from 1.14.1 to 1.15.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1641

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.19...pyiron_atomistics-0.6.20

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.19

What's Changed

• Bump matplotlib from 3.9.3 to 3.9.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1626
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1629
• Bump mp-api from 0.43.0 to 0.44.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1625

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.18...pyiron_atomistics-0.6.19

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.18

What's Changed

Compatibility Issues

• Use either pyscal2/3 in calphy job by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1622

Version Bumps

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1610
• Bump mp-api from 0.42.2 to 0.43.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1611
• Bump pyiron-base from 0.10.8 to 0.10.9 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1612
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1617
• Bump matplotlib from 3.9.2 to 3.9.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1614
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1620
• Bump scikit-learn from 1.5.2 to 1.6.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1621

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.17...pyiron_atomistics-0.6.18

- Python
Published by pmrv over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.17

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1600
• Increase lammps parsing robustness by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/1601
• Remove inputfunctions.py which was never used and is going to be rep… by @samwaseda in https://github.com/pyiron/pyironatomistics/pull/1603
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1605
• Update pyironbase and pylammpsmpi by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1606

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.16...pyiron_atomistics-0.6.17

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.16

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1596
• Bump mendeleev from 0.18.1 to 0.19.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1597
• Bump pint from 0.24.3 to 0.24.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1598

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.15...pyiron_atomistics-0.6.16

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.15

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1588
• Update pyironbase to 0.10.5 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1591
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1593
• Bump pyiron-base from 0.10.5 to 0.10.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1594

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.14...pyiron_atomistics-0.6.15

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.14

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.13...pyiron_atomistics-0.6.14

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.13

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.12...pyiron_atomistics-0.6.13

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.12

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.11...pyiron_atomistics-0.6.12

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics 0.6.11

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.10...pyiron_atomistics-0.6.11

- Python
Published by jan-janssen over 1 year ago

pyiron_atomistics - pyiron_atomistics-0.6.10

What's Changed

• Update LAMMPS to 2024.06.27 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1507
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1511
• Update pylammpsmpi 0.2.23 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1510
• Always set retainchargedensity/electrostaticpotential by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1514
• Fix NBLOCK parsing in Vasp>=6 by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1516
• Use .content rather than .projecthdf5 by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1509
• Update pyironbase to 0.9.11 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1517

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.9...pyiron_atomistics-0.6.10

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics 0.6.9

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_atomistics/pull/1503
• Enable Python 3.9 tests again - for lower bound by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1504
• Update pylammpsmpi to 0.2.22 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1505

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/1503

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.8...pyiron_atomistics-0.6.9

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics 0.6.8

What's Changed

• Sphinx: Fix checksetup() for band structure calculation by @skatnagallu in https://github.com/pyiron/pyironatomistics/pull/1500
• Bump pyiron-snippets from 0.1.2 to 0.1.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1493

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.7...pyiron_atomistics-0.6.8

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics 0.6.7

What's Changed

• Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1495
• ruff fixes by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1496
• Fixes for LAMMPS interactive by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1497
• Update pyironbase to 0.9.9 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1498

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.6...pyiron_atomistics-0.6.7

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics 0.6.6

What's Changed

• Update pylammpsmpi to 0.2.21 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1494

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.5...pyiron_atomistics-0.6.6

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.5

What's Changed

• Bump spglib from 2.4.0 to 2.5.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1490
• Bump pyscal3 from 3.2.5 to 3.2.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1489
• Bump phonopy from 2.26.3 to 2.26.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1492
• Bump pint from 0.24.1 to 0.24.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1491

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.4...pyiron_atomistics-0.6.5

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.4

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.3...pyiron_atomistics-0.6.4

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.3

What's Changed

• Bump phonopy from 2.24.2 to 2.24.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1464
• Update scipy to 1.14.0 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1466
• Update pint to 0.24.1 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1467
• Solvation energy 3 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1469
• parse edielsol from OUTCAR by @jyang2009 in https://github.com/pyiron/pyironatomistics/pull/1465

New Contributors

• @jyang2009 made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/1465

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.2...pyiron_atomistics-0.6.3

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.2

What's Changed

• Bump phonopy from 2.23.1 to 2.24.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1450
• Vasp: Refactor bader analysis by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1453
• VASP: Encapsulate the output parser in the parsevaspoutput() function by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1452
• Vasp submit to executor by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1454
• Merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1455
• Merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1456
• Lammps submit to executor by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1451
• Additional inputs to phonopy by @raynol-dsouza in https://github.com/pyiron/pyiron_atomistics/pull/1418
• remove calcstatic from DFT by @samwaseda in https://github.com/pyiron/pyironatomistics/pull/1457
• Update pyironbase, pyironsnippets, pint and structuretoolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1460
• Merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1461
• LAMMPS: Implement calculate() function by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1446
• VASP: Implement getinputfiledict() by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1447
• Change index error in electronic structure to warning by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1459
• Update pyironbase to 0.9.4 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1462

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.1...pyiron_atomistics-0.6.2

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.1

What's Changed

• Update Mendeleev to 0.17.0 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1442
• Remove setting calculation mode in ElasticMatrixJob by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1443
• [patch] remove initial magnetic moments by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1444
• Refactor Vasp output classes by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1426
• Do not access files accidentely in interactive output by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1348
• Update pyironbase to 0.9.1 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1445

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.6.0...pyiron_atomistics-0.6.1

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics-0.6.0

What's Changed

• Switch from Sphinx Documentation to Jupyterbook by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1405
• Remove nglview installation from mybinder setup by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1406
• mybinder - remove testbenchmarks by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1407
• fix links by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1408
• move readme file by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1409
• fix readme file by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1410
• Fix readme image by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1411
• Fix structure analysis in elastic matrix by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1414
• Add Edit button to documentation by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1415
• Update the data mining example by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1416
• update pyironbase to 0.8.4 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1417
• Bump mendeleev from 0.15.0 to 0.16.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1421
• patches in default LORBIT writing by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/1424
• Add OutcarCollectError and catch it in Vasp.collect by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1394
• Bump mendeleev from 0.16.1 to 0.16.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1427
• Bump structuretoolkit from 0.0.22 to 0.0.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1428
• Bump scikit-learn from 1.4.2 to 1.5.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1429
• Bump scipy from 1.13.0 to 1.13.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1430
• Bump pylammpsmpi from 0.2.18 to 0.2.19 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1433
• Run CI on stacked pull requests by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1437
• [patch] replace logger with snippets version by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/1438
• [patch] use ImportAlarm from pyironsnippets by @liamhuber in https://github.com/pyiron/pyironatomistics/pull/1431
• [patch] use deprecate from pyironsnippets by @liamhuber in https://github.com/pyiron/pyironatomistics/pull/1432
• Update pyironbase to 0.9.0 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1439

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.5.4...pyiron_atomistics-0.6.0

- Python
Published by jan-janssen almost 2 years ago

pyiron_atomistics - pyiron_atomistics 0.5.4

What's Changed

• Fix phonopy example by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1400
• Update pyironbase to 0.8.3 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1401
• Fix bug for interface method reloading jobs by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1402
• [minor] Remove duplicate cells by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1403
• Fix elastic matrix to be compatible with atomistics by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1404

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.5.3...pyiron_atomistics-0.5.4

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.5.3

What's Changed

• Update firststeps.ipynb by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1393
• Fix vasp potentials for GenericMasters by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1395
• Remove elastic tensor job by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1388
• Bump pylammpsmpi from 0.2.15 to 0.2.18 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1397
• Sphinx fix order by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1396
• Update atomistics to 0.1.27 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1399

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.5.2...pyiron_atomistics-0.5.3

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.5.2

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.5.1...pyiron_atomistics-0.5.2

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.5.1

What's Changed

• [Critical] Ensure atom order in Sphinx by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1372
• Update pyironbase to 0.8.1 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1380
• Bump scipy from 1.12.0 to 1.13.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1373
• Bump matplotlib from 3.8.3 to 3.8.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1374

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.5.0...pyiron_atomistics-0.5.1

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.5.0

What's Changed

• Bump pyiron-base from 0.7.12 to 0.8.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1370
• Atoms: Implement fromdict() by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1355
• AtomisticGenericJob, Lammps and Vasp: Implement fromdict() by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1356

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.18...pyiron_atomistics-0.5.0

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.18

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.17...pyiron_atomistics-0.4.18

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics-0.4.17

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.16...pyiron_atomistics-0.4.17

- Python
Published by pmrv about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.16

What's Changed

• Bump scikit-learn from 1.4.0 to 1.4.1.post1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1329
• Bump phonopy from 2.21.0 to 2.21.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1330
• Bump matplotlib from 3.8.2 to 3.8.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1331
• Update pyironbase to 0.7.9 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1333

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.15...pyiron_atomistics-0.4.16

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.15

What's Changed

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

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.14...pyiron_atomistics-0.4.15

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.14

What's Changed

• Add core.* files to .gitignore by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1313
• Bump structuretoolkit from 0.0.18 to 0.0.21 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1317
• Bump numpy from 1.26.3 to 1.26.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1316

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.13...pyiron_atomistics-0.4.14

- Python
Published by jan-janssen about 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.13

What's Changed

• Update pyironbase to 0.7.4 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1312
• corrected misspelling by @biterik in https://github.com/pyiron/pyiron_atomistics/pull/1305

New Contributors

• @biterik made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/1305

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.12...pyiron_atomistics-0.4.13

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.12

What's Changed

• Bump pylammpsmpi from 0.2.11 to 0.2.12 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1309
• Ignore eddrmm warning by default by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1303
• Import mpapi only on first usage by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1310
• Import mendeleev only when needed by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1308

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.11...pyiron_atomistics-0.4.12

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.11

What's Changed

• Update pyironbase to 0.7.3 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1306

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.10...pyiron_atomistics-0.4.11

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.10

What's Changed

• Lammps: Only try to use restart file when present by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1289
• A workaround to fix reloading potentials with LAMMPS by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1304

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.9...pyiron_atomistics-0.4.10

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.9

What's Changed

• Spx add tests by @skatnagallu in https://github.com/pyiron/pyiron_atomistics/pull/1250
• Separate input writer from pyiron by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1270
• Issues from the Austrian-German workshop by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/1294
• Update scikit-learn to 1.4.0 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1295
• Bump pandas from 2.1.4 to 2.2.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1296
• Merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1298
• Bump scipy from 1.11.4 to 1.12.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1297
• [minor] Separate update functions in Quasi Newton by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1299
• Parser for waves.sxb files from SPHInX by @skatnagallu in https://github.com/pyiron/pyiron_atomistics/pull/1224
• Bump spglib from 2.2.0 to 2.3.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1300

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.7...pyiron_atomistics-0.4.9

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.7

What's Changed

• fix coverage by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1292
• Update pyironb base to 0.7.0 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1293

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.6...pyiron_atomistics-0.4.7

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.6

What's Changed

• Fix integration notebooks by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1291

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.5...pyiron_atomistics-0.4.6

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.5

What's Changed

• Bump mp-api from 0.39.4 to 0.39.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1285
• Update pyironbase to 0.6.21 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1287
• Delete .github/delete-merged-branch-config.yml by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1290

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.4...pyiron_atomistics-0.4.5

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.4

What's Changed

• Update numpy to 1.26.3 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1283

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.3...pyiron_atomistics-0.4.4

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.3

What's Changed

• Update pyironbase to 0.6.19 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1282

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.2...pyiron_atomistics-0.4.3

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.4.2

What's Changed

• Fix lower bound for pyironbase by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1268
• Update pyironbase to 0.6.15 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1269
• Lammps: use todict() rather than tohdf() by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1271
• Bump atomistics from 0.1.18 to 0.1.19 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1276
• Bump mendeleev from 0.14.0 to 0.15.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1275
• [minor] Simplify SPHInX input by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1277
• Update pyironbase to 0.6.17 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1278
• Fix coverage for main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1279
• Update pyironbase to 0.6.18 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1280
• Update Structuretoolkit to 0.0.16 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1281

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.1...pyiron_atomistics-0.4.2

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.4.1

What's Changed

• Purge SerialMaster by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1266
• Upgrade pyironbase to 0.6.14 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1265
• Do not use .projecthdf5 by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1267

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.4.0...pyiron_atomistics-0.4.1

- Python
Published by pmrv over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.4.0

What's Changed

• Add AtomisticsMaintenance by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1249
  • in this PR parsing bugs for VASP are fixed and methods to reparse already finished jobs if necessary are provided.
• Update atomistics to 0.1.18 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1264

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.12...pyiron_atomistics-0.4.0

- Python
Published by niklassiemer over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.12

What's Changed

• merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1236
• Bump atomistics from 0.1.12 to 0.1.14 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1255
• Bump pylammpsmpi from 0.2.9 to 0.2.10 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1259
• Bump mp-api from 0.39.1 to 0.39.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1254
• make a file for sphinx parsers by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1230
• Fix lammps parser by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1261
• Bump atomistics from 0.1.14 to 0.1.16 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1263
• Bump pyiron-base from 0.6.12 to 0.6.13 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1262
• Bump pandas from 2.1.3 to 2.1.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1257
• Bump spglib from 2.1.0 to 2.2.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1256
• Bump pint from 0.22 to 0.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1258

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.11...pyiron_atomistics-0.3.12

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.3.11

What's Changed

• Bump mp-api from 0.39.0 to 0.39.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1246
• Bump phonopy from 2.20.0 to 2.21.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1245
• specify mininmum dimension for output values by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1234
• Fix init - to report the correct version by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1248
• Bump pyironbase from 0.6.11 to 0.6.12 by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1252

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.10...pyiron_atomistics-0.3.11

- Python
Published by pmrv over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.10

What's Changed

• fix release script by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1244
• add matplotlib to conda pypi conversion by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1243

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.9...pyiron_atomistics-0.3.10

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.9

What's Changed

• Add gpaw as dependency for integration tests by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1237
• update pyironbase by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1238
• Use coveralls action by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1239
• Test Lower bounds by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1240
• Test older version of matplotlib by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1241
• Switch from setup.py to pyproject.toml by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1242

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.8...pyiron_atomistics-0.3.9

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.8

What's Changed

• Bump scipy from 1.11.3 to 1.11.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1216
• Bump numpy from 1.26.0 to 1.26.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1204
• Bump structuretoolkit from 0.0.12 to 0.0.14 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1221
• Bump mp-api from 0.37.5 to 0.39.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1219
• Spx log parser by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1222
• SPHInX: Separate other output parsers by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1223
• Correctly scale output from phonopy jobs in QuasiHarmonic by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1196
• [minor] Set cwd to None by default by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1225
• Return dictionary for SPHInX log parser to be a full parser by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1229
• [minor] Use more solid condition for a more stable parsing by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1231
• Update structuretoolkit, atomistics and pylammpsmpi by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1235

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.7...pyiron_atomistics-0.3.8

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.7

What's Changed

• Move standalone parser to separate submodule by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1160
• Bump matplotlib from 3.8.1 to 3.8.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1215
• Update atomistics to 0.1.3 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1217
• lammps interactive: move functionality to separate class by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/973

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.6...pyiron_atomistics-0.3.7

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.6

What's Changed

• Calphy: Set npt input flag by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1195
• Bump pandas from 2.1.1 to 2.1.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1198
• Bump scikit-learn from 1.3.1 to 1.3.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1197
• Bump matplotlib from 3.8.0 to 3.8.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1199
• Spare a poor phd student from the horrible numpy ragged array problem by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1200
• Bump pandas from 2.1.2 to 2.1.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1203
• Update interactive.py by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1212
• Update atomistics and structuretoolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1213
• Update pyironbase to 0.6.9 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1214
• use trusted publisher action by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1211

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.5...pyiron_atomistics-0.3.6

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.3.5

What's Changed

• Bump mp-api from 0.37.2 to 0.37.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1183
• Bump mp-api from 0.37.3 to 0.37.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1188
• Bump h5py from 3.9.0 to 3.10.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1189
• Update pyironbase to 0.6.8 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1190
• Always use periodictable.csv file embedded in the repo by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/1191

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.4...pyiron_atomistics-0.3.5

- Python
Published by niklassiemer over 2 years ago

pyiron_atomistics - pyiron_atomistics 0.3.4

What's Changed

• Bump pandas from 2.1.0 to 2.1.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1172
• Bump scikit-learn from 1.3.0 to 1.3.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1171
• Bump spglib from 2.0.2 to 2.1.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1162
• Bump matplotlib from 3.7.2 to 3.8.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1166
• Bump scipy from 1.11.2 to 1.11.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1178
• versioneer update to 0.29 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1179
• Bump mp-api from 0.36.1 to 0.37.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1177
• Bump numpy from 1.24.3 to 1.26.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1167
• Update atomistics to 0.0.6 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1180
• Update pyironbase to 0.6.7 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1181

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.3...pyiron_atomistics-0.3.4

- Python
Published by jan-janssen over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.3.3

What's Changed

• Bump mp-api from 0.34.3 to 0.35.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1145
• Fix selective dynamics for LAMMPS by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1146
• Refactor lammps output parser by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/1143
• Bump pandas from 2.0.3 to 2.1.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1148
• Structure toolkit update 0.0.9 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1149
• Update structuretoolkit to 0.0.7 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1119
• Add empty line again to main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1153
• Use phonopy interface from structure toolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1152
• Merge main by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1155
• Update atomistics to 0.0.2 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1154
• Only structuretoolkit depends on pymatgen not pyironatomistics by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1151
• Update atomstics and structuretoolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1156
• Bump pyiron-base from 0.6.4 to 0.6.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1163
• Bump atomistics from 0.0.3 to 0.0.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1164
• Bump mp-api from 0.35.1 to 0.36.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1168
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/1170

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.2...pyiron_atomistics-0.3.3

- Python
Published by niklassiemer over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.3.2

What's Changed

• Bump pymatgen from 2023.6.28 to 2023.7.17 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1115
• Bump pymatgen from 2023.7.17 to 2023.7.20 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1117
• Bump structuretoolkit from 0.0.5 to 0.0.6 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1116
• Use the conversion from pymatgen to ase defined in structure toolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1118
• Supply default, in case of loading old murnaghans by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1120
• Small fixes to Vasp.calcminimize by @pmrv in https://github.com/pyiron/pyironatomistics/pull/1125
• [minor] Refactor potential setter by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1126
• Bump pymatgen from 2023.7.20 to 2023.8.10 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1129
• Bump structuretoolkit from 0.0.6 to 0.0.8 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1128
• Bump mp-api from 0.33.3 to 0.34.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1138
• Bump scipy from 1.11.1 to 1.11.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1137
• Use atomistics package - alternative implementation by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1135
• Lammps drop 2016 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1132
• Refactor the VASP collectoutput() parser by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1131
• Refactor the lammps collectoutput() parser by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1130
• Update base 0.6.4 by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/1141

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.1...pyiron_atomistics-0.3.2

- Python
Published by niklassiemer over 2 years ago

pyiron_atomistics - pyiron_atomistics-0.3.1

What's Changed

• Use removejobs() rather than removejobssilently() by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1079
• flux calculator support for VASP by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1080
• Update pyironbase to 0.6.1 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1081
• Bump mendeleev from 0.13.1 to 0.14.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1082
• Bump structuretoolkit from 0.0.3 to 0.0.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1083
• Move structure.calc setting into the initializer by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/1068
• Fix SPHInX integration tests by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1086
• Allow to plot not converged Murnaghans by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1088
• StructureStorage: Add a few more plots and add options by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1062
• Bump h5py from 3.8.0 to 3.9.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1091
• Bump pymatgen from 2023.5.31 to 2023.6.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1092
• Bump scipy from 1.10.1 to 1.11.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1090
• Bump pymatgen from 2023.6.23 to 2023.6.28 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1095
• Bump scikit-learn from 1.2.2 to 1.3.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1099
• Bump pandas from 2.0.2 to 2.0.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1097
• Separate get_structure_group to fix SxExtOpt bug when selective_dynamics is on by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1104
• Allow some Murnaghan children to fail by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1106
• Remove SSA which is not used and not maintained by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1105
• Revert "flux calculator support for VASP" by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1108
• Bump matplotlib from 3.7.1 to 3.7.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1110
• Lammps: Add method to save per atom kinetic energy by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1107
• Remove sparse list by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/981
• Update pyironbase to 0.6.2 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1111
• Handle KeyError in getattr by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1112
• Update to pyironbase-0.6.3 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/1114

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.0...pyiron_atomistics-0.3.1

- Python
Published by niklassiemer almost 3 years ago

pyiron_atomistics - pyiron_atomistics-0.3.0.dev.0

Testing a pre-release

What's Changed

• Use removejobs() rather than removejobssilently() by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1079
• flux calculator support for VASP by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1080
• Update pyironbase to 0.6.1 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1081
• Bump mendeleev from 0.13.1 to 0.14.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1082
• Bump structuretoolkit from 0.0.3 to 0.0.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1083
• Move structure.calc setting into the initializer by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/1068
• Fix SPHInX integration tests by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1086
• Allow to plot not converged Murnaghans by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1088
• StructureStorage: Add a few more plots and add options by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1062
• Bump h5py from 3.8.0 to 3.9.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1091
• Bump pymatgen from 2023.5.31 to 2023.6.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1092
• Bump scipy from 1.10.1 to 1.11.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1090
• Bump pymatgen from 2023.6.23 to 2023.6.28 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1095
• Bump scikit-learn from 1.2.2 to 1.3.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1099
• Bump pandas from 2.0.2 to 2.0.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1097

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.3.0...pyiron_atomistics-0.3.0.dev.0

- Python
Published by srmnitc almost 3 years ago

pyiron_atomistics - pyiron_atomistics 0.3.0

With the release of pyiron_atomistics 0.3.0 Python 3.8 support is dropped in favor of typing in Python >= 3.9.

What's Changed

• Bump mp-api from 0.33.2 to 0.33.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1049
• Bump seekpath from 2.0.1 to 2.1.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1050
• Bump phonopy from 2.19.0 to 2.19.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1051
• Not store useless extra species info in Atoms by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/982
• Update pyironbase to 0.5.39 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1052
• VASP: Parse the number of steps correctly from OUTCAR by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/1018
• [minor] Remove superfluous cell multiplication by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1061
• Bump pandas from 2.0.1 to 2.0.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1065
• Make potential algebraic by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/1008
• Correct spelling issues by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1063
• Remove Atoms().visualize by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1053
• Fix for spins by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1055
• Fix test for spins by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/1074
• Bump pymatgen from 2023.5.10 to 2023.5.31 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1075
• Pickle atoms by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/1036
• Use intermediate PRTITLE variable to secure workflow by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/1076
• Update pyironbase to 0.5.42 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1077
• Disable Python 3.8 - update pyironbase 0.6.0 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/1078

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.67...pyiron_atomistics-0.3.0

- Python
Published by jan-janssen almost 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.67

What's Changed

• Bump numpy from 1.24.2 to 1.24.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1016
• Bump mp-api from 0.31.1 to 0.32.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1017
• Update to pyironbase-0.5.37 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/1019
• Bump mendeleev from 0.13.0 to 0.13.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1027
• Bump pandas from 2.0.0 to 2.0.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1029
• Bump mp-api from 0.32.0 to 0.32.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1028
• Update structuretoolkit to 0.0.2 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1031
• Bump pint from 0.20.1 to 0.21 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1032
• Bump mp-api from 0.32.1 to 0.33.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1033
• fix quasiharmonic job by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1040
• Bump mp-api from 0.33.1 to 0.33.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1042
• Bump phonopy from 2.18.0 to 2.19.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1043
• Bump pymatgen from 2023.3.23 to 2023.5.10 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1041
• Update to pyironbase-0.5.38 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/1044
• Bug fix for structure toolkit interface by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1045
• update structuretoolkit to 0.0.3 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1046
• clean up job class dict by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/1047

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.66...pyiron_atomistics-0.2.67

- Python
Published by niklassiemer almost 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.66

What's Changed

• Remove aimsgb from dependencies by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/998
• Bump mp-api from 0.30.11 to 0.31.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/999
• Bump mendeleev from 0.12.1 to 0.13.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1005
• Evaluate publst only if length > 0 by @samwaseda in https://github.com/pyiron/pyironatomistics/pull/1007
• Bump mp-api from 0.31.0 to 0.31.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/1006
• Base update by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/1009

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.65...pyiron_atomistics-0.2.66

- Python
Published by niklassiemer about 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.65

What's Changed

• [minor] make correct order of entries for symmetry by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/990
• Bump mp-api from 0.30.10 to 0.30.11 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/991
• Bump pyiron-base from 0.5.33 to 0.5.34 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/993
• Bump pymatgen from 2023.3.10 to 2023.3.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/992
• Use Structuretoolkit by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/994
• Bump phonopy from 2.17.2 to 2.18.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/995
• Update base to pyironbase-0.5.35 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/996

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.64...pyiron_atomistics-0.2.65

- Python
Published by niklassiemer about 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.64

What's Changed

• Remove variables to store in output by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/967
• [minor] Make spx base a bit more pep8 compatible by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/966
• Bump scipy from 1.10.0 to 1.10.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/964
• LammpsStructure remove dependence on GenericParameters by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/972
• Lammps move output parser to io module by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/971
• Rename :method: to :meth: by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/969
• Merge master by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/975
• Bump pymatgen from 2022.11.7 to 2023.2.22 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/970
• Bump phonopy from 2.17.1 to 2.17.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/977
• Move output variable to public in SPHInX by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/968
• Get rid of repeat, already defined in ASE by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/983
• Add new arguments to byid() by @KuhnMn in https://github.com/pyiron/pyironatomistics/pull/951
• Not allow empty tag in sparse list by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/978
• replace _output_parser by output by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/985
• Use set_array instead of setting structure.arrays directly & change position reading in from_hdf when scaled positions are to be read by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/984
• Bump pymatgen from 2023.2.28 to 2023.3.10 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/987
• Bump matplotlib from 3.7.0 to 3.7.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/976
• Bump scikit-learn from 1.2.1 to 1.2.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/986
• Revert "Removes implicit assumption of sorting from potcar gen" by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/989

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.63...pyiron_atomistics-0.2.64

- Python
Published by niklassiemer about 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.63

What's Changed

• :memo: Add new exception for calcminimize. by @KuhnMn in https://github.com/pyiron/pyironatomistics/pull/933
• Bump matplotlib from 3.6.2 to 3.6.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/931
• Bump pandas from 1.5.2 to 1.5.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/936
• Fix ase selective dynamics read bug by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/934
• Sx run addon by @freyso in https://github.com/pyiron/pyiron_atomistics/pull/829
• Fix SPHInX bandstructure restarts by @freyso in https://github.com/pyiron/pyiron_atomistics/pull/908
• Fix integration tests by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/940
• Removes implicit assumption of sorting from potcar gen by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/943
• Don't reconstitute job object in pyiron table func by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/945
• Revert "Don't reconstitute job object in pyiron table func" by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/946
• Bump scikit-learn from 1.2.0 to 1.2.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/947
• Bump numpy from 1.24.1 to 1.24.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/952
• Bump h5py from 3.7.0 to 3.8.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/948
• Bump mp-api from 0.30.5 to 0.30.8 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/935
• Bump mp-api from 0.30.8 to 0.30.9 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/955
• LAMMPS: Enable setting external MPI communicators by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/957
• Bump mp-api from 0.30.9 to 0.30.10 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/963
• Bump matplotlib from 3.6.3 to 3.7.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/965
• [minor] Remove checkconsistency which is not used by @samwaseda in https://github.com/pyiron/pyironatomistics/pull/961
• Clean up Murnaghan HDF5 storeage by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/960
• Bump pyiron-base from 0.5.31 to 0.5.32 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/954

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.62...pyiron_atomistics-0.2.63

- Python
Published by liamhuber about 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.62

What's Changed

• Set initial magnetic moments by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/895
• Bump scikit-learn from 1.1.3 to 1.2.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/899
• Bump mp-api from 0.29.8 to 0.30.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/900
• [minor] update url of materials project by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/901
• [minor] correct error message in SPHInX by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/902
• Bump phonopy from 2.15.1 to 2.17.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/898
• Add python 3.11 support by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/886
• Communicate Python 3.11 compatibility to pypi by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/903
• Bump pyiron-base from 0.5.29 to 0.5.30 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/893
• Bump mp-api from 0.30.3 to 0.30.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/905
• fix issues cause by deprecated numpy float by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/914
• Bump phonopy from 2.17.0 to 2.17.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/916
• Bump numpy from 1.23.5 to 1.24.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/917
• Add functional style methods to HasStructure by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/854
• Remove redundant property consuming huge amounts of memory in vasprun object by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/920
• Iteratively parse vasprun instead of having entire object in memory by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/922
• Bump scipy from 1.9.3 to 1.10.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/923
• Fix Docs Test by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/927
• Update pyironbase to 0.5.31 by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/926

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.61...pyiron_atomistics-0.2.62

- Python
Published by liamhuber about 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.61

What's Changed

• Bugfixes in StructurePlot and error handling for Atoms.getsymmetry by @pmrv in https://github.com/pyiron/pyironatomistics/pull/812
• Bump pymatgen from 2022.10.22 to 2022.11.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/857
• Bump matplotlib from 3.6.1 to 3.6.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/858
• Bump spglib from 2.0.1 to 2.0.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/855
• Bump pyiron-base from 0.5.27 to 0.5.28 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/856
• Fixes outcar parsing for VASP >6.1.0 by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/864
• Bump mp-api from 0.29.3 to 0.29.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/872
• Bump pymatgen from 2022.11.1 to 2022.11.7 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/870
• [minor] replace first name blabla by child name in serial master by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/874
• Bump mp-api from 0.29.4 to 0.29.7 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/876
• Bump numpy from 1.23.4 to 1.23.5 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/875
• setup: Add more folders to exclude list by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/877
• Simplify getelements by @pmrv in https://github.com/pyiron/pyironatomistics/pull/860
• Allow to configure strains used in Murnaghan by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/816
• Bump pyiron-base from 0.5.28 to 0.5.29 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/882
• Bump pandas from 1.5.1 to 1.5.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/884
• Bump mp-api from 0.29.7 to 0.29.8 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/883
• Bump mendeleev from 0.11.0 to 0.12.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/891
• make lazy input standard by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/588
• Rename master to main by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/894

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.60...pyiron_atomistics-0.2.61

- Python
Published by srmnitc over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.60

What's Changed

• [minor] add warning when job already compressed by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/849
• Add methods to convert MP results to StructureStorage/list by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/846
• Check for negative occupation by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/847
• Bump pint from 0.19.2 to 0.20.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/850
• Codacy only for PRs, continue on error by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/852
• Bump scikit-learn from 1.1.2 to 1.1.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/851
• StructureStorage: do not add extra elements by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/848
• Adding animate method to Trajectory by @prince-mathews in https://github.com/pyiron/pyiron_atomistics/pull/853
• Alternative lammps parse by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/658
• Properly parse energy states and occupations by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/832

New Contributors

• @prince-mathews made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/853

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.59...pyiron_atomistics-0.2.60

- Python
Published by srmnitc over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.59

What's Changed

• sphinx warnings whenever the server queue is allocated are removed by @ahmedabdelkawy in https://github.com/pyiron/pyiron_atomistics/pull/809
• Trajectory: ensure remappedindices is always an array by @pmrv in https://github.com/pyiron/pyironatomistics/pull/791
• Bump matplotlib from 3.6.0 to 3.6.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/804
• Enable ScipyMinizer without gradients by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/814
• Ipywidgets are only required when building notebooks by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/819
• Bump mp-api from 0.27.3 to 0.29.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/822
• Update pyscal update to 2.10.18 by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/827
• Add warning that Sphinx.calcminimize does not support pressure by @pmrv in https://github.com/pyiron/pyironatomistics/pull/815
• Bump numpy from 1.23.3 to 1.23.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/825
• direct push disagreed with black - vasp docstring by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/836
• Bump pandas from 1.5.0 to 1.5.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/840
• [minor] Replace start_job by ref_job in SerialMaster by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/837
• Bump pymatgen from 2022.9.21 to 2022.10.22 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/841
• Bump mp-api from 0.29.1 to 0.29.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/842
• Bump scipy from 1.9.1 to 1.9.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/839
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/843

New Contributors

• @ahmedabdelkawy made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/809

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.58...pyiron_atomistics-0.2.59

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.58

What's Changed

• remove calc references by @srmnitc in https://github.com/pyiron/pyiron_atomistics/pull/783
• StructureStorage: Fix None check when self.neigh is not defined by @pmrv in https://github.com/pyiron/pyironatomistics/pull/776
• ScipyMinimizer input: Return a default groupname by @pmrv in https://github.com/pyiron/pyironatomistics/pull/790
• Be ASE compatible wrt spins by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/775
• Allow to fix some axes in Murnaghan by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/636
• Bump mendeleev from 0.10.0 to 0.11.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/794
• [minor] update neighborhood search for permutation by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/797
• [minor] correction for the BFGS algorithm by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/800
• Selective dynamics in some directions of a VASP POSCAR in ASE Atoms is not supported (pymatgen Structure -> Atoms converter) pymatgentopyiron(structure) by @ligerzero-ai in https://github.com/pyiron/pyiron_atomistics/pull/792
• Bump pyiron-base from 0.5.24 to 0.5.25 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/807
• Run unittest suite with integration (notebook) environment by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/711
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/811

New Contributors

• @ligerzero-ai made their first contribution in https://github.com/pyiron/pyiron_atomistics/pull/792

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.57...pyiron_atomistics-0.2.58

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.57

What's Changed

• Bump numpy from 1.23.2 to 1.23.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/753
• Bump matplotlib from 3.5.3 to 3.6.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/759
• Add a new structure factory for the MaterialsProject by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/757
• Merge Master by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/770
• Add support for ASE molecule by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/725
• Fix off-by-one in spacegroup plot by @pmrv in https://github.com/pyiron/pyironatomistics/pull/765
• Empty potential list is OK by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/767
• LammpsInteractive: Catch error a structure is set that is not supported by potential by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/625
• Redirect deprecation warning by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/762
• Find potential by structure by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/766
• [minor] update spin evaluation by @samwaseda in https://github.com/pyiron/pyiron_atomistics/pull/772
• Bump pandas from 1.4.4 to 1.5.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/778
• Use rmtree to remove jobdirectory in sphinx tests by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/777
• Bump pymatgen from 2022.9.8 to 2022.9.21 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/779
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/781

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.56...pyiron_atomistics-0.2.57

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.56

What's Changed

• StructurePlots: Correctly label crystal systems by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/749
• Fix Input HDF serialization in ScipyOptimizer by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/722
• Do not call deprecated removejobssilently by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/755
• Bump pymatgen from 2022.8.23 to 2022.9.8 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/754
• Never let formatblack fail by @pmrv in https://github.com/pyiron/pyironatomistics/pull/741

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.55...pyiron_atomistics-0.2.56

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.55

What's Changed

• Replace a bunch of independent collections with a dataclass by @liamhuber in https://github.com/pyiron/pyiron_atomistics/pull/716
• dont set initial temperature to 0 for NVE by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/721
• Temporarily fix ipywidgets <8 to fix CI by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/729
• Merge master by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/730
• Bump spglib from 1.16.5 to 2.0.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/726
• Calphy update by @srmnitc in https://github.com/pyiron/pyiron_atomistics/pull/724
• Save selectivedynamics tag in StructureStorage by @pmrv in https://github.com/pyiron/pyironatomistics/pull/727
• Lammps parse dump pandas by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/705
• Raise error when incompatible structures are set on interactive jobs by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/731
• Bump numpy from 1.23.1 to 1.23.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/720
• Bump pymatgen from 2022.7.25 to 2022.8.23 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/732
• Bump matplotlib from 3.5.2 to 3.5.3 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/719
• Bump scipy from 1.9.0 to 1.9.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/733
• Revert "Raise error when incompatible structures are set on interactive jobs" by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/736
• Reintroduce Raise error when incompatible structures are set on interactive jobs by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/737
• Short cut ChemicalElement comparison if same object by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/740
• Atomsk: Add whitespace around orient if present by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/739
• Use caches for environments; coverage from unittests; add docs test by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/738
• Avoid excessive memory allocation when repeating SparseList by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/742
• Bump pandas from 1.4.3 to 1.4.4 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/745
• Bump spglib from 2.0.0 to 2.0.1 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/746
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/747

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.54...pyiron_atomistics-0.2.55

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.54

What's Changed

• Remove pointless try/except and pytables dep by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/715
• Remove unused deps by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/714
• Move some of the structure plotting functions from contrib by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/710
• Add Moruzzi Paper to Murnaghan class by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/717
• Vasp: Add functions to parse the resource usage by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/707
• VASP Outcar: Get energy components by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/557
• Bump base by @niklassiemer in https://github.com/pyiron/pyiron_atomistics/pull/723

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.53...pyiron_atomistics-0.2.54

- Python
Published by niklassiemer over 3 years ago

pyiron_atomistics - pyiron_atomistics-0.2.53

What's Changed

• Bump scikit-learn from 1.1.1 to 1.1.2 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/704
• Deprecate structure creation methods directly on Project by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/650
• remove deprecated arguments of rewritehdf5 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/709
• Update to pyironbase-0.5.21 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/712

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.52...pyiron_atomistics-0.2.53

- Python
Published by niklassiemer almost 4 years ago

pyiron_atomistics - pyiron_atomistics-0.2.52

What's Changed

• Calphy update by @srmnitc in https://github.com/pyiron/pyiron_atomistics/pull/677
• Import all pyironbase dependencies directly from the package by @jan-janssen in https://github.com/pyiron/pyironatomistics/pull/687
• Do not reinitialize VaspPotentialFile all the time by @pmrv in https://github.com/pyiron/pyiron_atomistics/pull/685
• Lammps velocitiy handling by @Leimeroth in https://github.com/pyiron/pyiron_atomistics/pull/661
• Bump pymatgen from 2022.7.8 to 2022.7.25 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/688
• Bump scipy from 1.8.1 to 1.9.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/694
• calphy update by @srmnitc in https://github.com/pyiron/pyiron_atomistics/pull/697
• Update to pyironbase-0.5.20 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/699
• Add StructureContainer.addstructure by @pmrv in https://github.com/pyiron/pyironatomistics/pull/701

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.51...pyiron_atomistics-0.2.52

- Python
Published by niklassiemer almost 4 years ago

pyiron_atomistics - pyiron_atomistics-0.2.51

What's Changed

• Bump mendeleev from 0.9.0 to 0.10.0 by @dependabot in https://github.com/pyiron/pyiron_atomistics/pull/684
• Make structuretolammps() a private function by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/678
• np.matrix.trace() returns float by @jan-janssen in https://github.com/pyiron/pyiron_atomistics/pull/674
• Update to pyironbase-0.5.18 by @niklassiemer in https://github.com/pyiron/pyironatomistics/pull/686

Full Changelog: https://github.com/pyiron/pyironatomistics/compare/pyironatomistics-0.2.50...pyiron_atomistics-0.2.51

- Python
Published by niklassiemer almost 4 years ago

pyiron_atomistics - pyiron_atomistics-0.2.50

• Use systemfunction_lst class variable to populate TableJob directly (#669)
• Strip / in SphinxBase.getitem (#629)
• Dependency updates: #676, #675

- Python
Published by niklassiemer almost 4 years ago

pyiron_atomistics - pyiron_atomistics-0.2.49

• Use lammpscreateatoms() (#666)
• bugfix for non constraint (#660)
• add lstrip() to lines for parsing (#657)
• Add Calphy Job (#641)
• Dependency updates: #667, #665, #664, #633, #668

- Python
Published by niklassiemer almost 4 years ago

pyiron_atomistics - pyiron_atomistics-0.2.48

• Update aimsgb (#654)
• fix SPHInX restarts (#644)
• Add a flag to normalize E/V curves by atoms + docstrings (#638)
• Dependency updates: #635, #634, #632, #619, #618, #617 #656

- Python
Published by niklassiemer almost 4 years ago