pyiron_atomistics-0.8.7

What's Changed

• Bump mp-api from 0.45.13 to 0.45.15 by @dependabot[bot] in #1899
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1900
• Bump phonopy from 2.45.1 to 2.46.0 by @dependabot[bot] in #1901
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1903
• Bump phonopy from 2.46.0 to 2.46.1 by @dependabot[bot] in #1904
• Bump pyiron-vasp from 0.2.16 to 0.2.17 by @dependabot[bot] in #1906
• Update atomistics to 0.3.5 by @jan-janssen in #1910
• Update pyiron_lammps to 0.5.2, pyiron_vasp to 0.2.18, pylammpsmpi to 0.3.8, structuretoolkit to 0.0.39 and sphinx-parser to 0.1.6 by @jan-janssen in #1911
• Bump pyiron-base from 0.15.10 to 0.15.11 by @dependabot[bot] in #1905
• Bump ase from 3.26.0 to 3.27.0 by @dependabot[bot] in #1907
• Bump phonopy from 2.46.1 to 2.47.1 by @dependabot[bot] in #1912
• Documentation update by @niklassiemer in #1885
• Bump assyst from 0.9.0 to 0.11.0 by @dependabot[bot] in #1913
• Compare openmpi 5.0.8 h2fe1745_110 and openmpi 5.0.8 external_hcc19f6a_9 by @jan-janssen in #1922
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1919
• Bump pyiron-base from 0.15.11 to 0.15.12 by @dependabot[bot] in #1917
• Update hatchling to 1.28.0 by @jan-janssen in #1915

Full Changelog: pyiron_atomistics-0.8.6...pyiron_atomistics-0.8.7

pyiron_atomistics-0.8.6

What's Changed

• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #1887
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1888
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #1889
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1892
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #1894
• Bump phonopy from 2.44.0 to 2.45.1 by @dependabot[bot] in #1893
• Bump scikit-learn from 1.7.2 to 1.8.0 by @dependabot[bot] in #1895
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #1896
• Bump matplotlib from 3.10.7 to 3.10.8 by @dependabot[bot] in #1897
• Add test for elastic constant calculation by @jan-janssen in #1898

Full Changelog: pyiron_atomistics-0.8.5...pyiron_atomistics-0.8.6

pyiron_atomistics-0.8.5

What's Changed

• LAMMPS: Add support for compute_modify by @jan-janssen in #1876
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1877
• Bump phonopy from 2.43.6 to 2.44.0 by @dependabot[bot] in #1878
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1880
• Bump numpy from 2.3.4 to 2.3.5 by @dependabot[bot] in #1879
• LAMMPS: Set atom type by @jan-janssen in #1881
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1882
• Bump hatchling from 1.27.0 to 1.28.0 by @dependabot[bot] in #1883
• Bump pyiron-lammps from 0.4.10 to 0.5.0 by @dependabot[bot] in #1884
• Update pyiron_lammps to 0.5.1 by @jan-janssen in #1886

Full Changelog: pyiron_atomistics-0.8.4...pyiron_atomistics-0.8.5

pyiron_atomistics-0.8.4

What's Changed

• Bump pint from 0.25 to 0.25.1 by @dependabot[bot] in #1870
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1871
• Bump mp-api from 0.45.12 to 0.45.13 by @dependabot[bot] in #1873
• Bump pint from 0.25.1 to 0.25.2 by @dependabot[bot] in #1872
• Fix Lammps function restart files by @jan-janssen in #1874

Full Changelog: pyiron_atomistics-0.8.3...pyiron_atomistics-0.8.4

pyiron_atomistics-0.8.3

What's Changed

• Bump phonopy from 2.43.2 to 2.43.6 by @dependabot[bot] in #1866

Full Changelog: pyiron_atomistics-0.8.2...pyiron_atomistics-0.8.3

pyiron_atomistics-0.8.2

What's Changed

• Fix vasp function by @jan-janssen in #1846
• Rename job in vasp function by @jan-janssen in #1847
• Bump mp-api from 0.45.11 to 0.45.12 by @dependabot[bot] in #1848
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1849
• Update pyiron_base to 0.15.5, pyiron_snippets to 1.0.2 and h5py to 3.15.0 by @jan-janssen in #1851
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1856
• Bump pylammpsmpi from 0.3.3 to 0.3.5 by @dependabot[bot] in #1857
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1859
• Bump pyiron-base from 0.15.5 to 0.15.6 by @dependabot[bot] in #1861
• Bump sphinx-parser from 0.1.2 to 0.1.3 by @dependabot[bot] in #1858
• Bump h5py from 3.14.0 to 3.15.1 by @dependabot[bot] in #1854
• Bump matplotlib from 3.10.6 to 3.10.7 by @dependabot[bot] in #1845
• Bump pylammpsmpi from 0.3.5 to 0.3.6 by @dependabot[bot] in #1863
• Bump pyiron-lammps from 0.4.8 to 0.4.9 by @dependabot[bot] in #1862
• Bump pyiron-vasp from 0.2.14 to 0.2.15 by @dependabot[bot] in #1865
• Update atomistics to 0.3.2 by @jan-janssen in #1868
• Bump pyiron-base from 0.15.6 to 0.15.7 by @dependabot[bot] in #1867
• Use pyxtal via assyst by @jan-janssen in #1869
• Bump structuretoolkit from 0.0.35 to 0.0.36 by @dependabot[bot] in #1864
• Bump scipy from 1.16.2 to 1.16.3 by @dependabot[bot] in #1860
• Bump numpy from 2.3.3 to 2.3.4 by @dependabot[bot] in #1853

Full Changelog: pyiron_atomistics-0.8.1...pyiron_atomistics-0.8.2

pyiron_atomistics-0.8.1

What's Changed

• Bump pandas from 2.3.2 to 2.3.3 by @dependabot[bot] in #1823
• Update pint to 0.25 by @jan-janssen in #1837
• Test with Python 3.13 by @jan-janssen in #1839
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1842
• Bump pyiron-snippets from 0.2.0 to 1.0.0 and pyiron_snippets from 0.15.3 to 0.15.4 by @dependabot[bot] in #1840

Full Changelog: pyiron_atomistics-0.8.0...pyiron_atomistics-0.8.1

pyiron_atomistics-0.8.0

What's Changed

• Update pyscal3 to 3.3.0 by @jan-janssen in #1816
• Bump structuretoolkit from 0.0.34 to 0.0.35 by @dependabot[bot] in #1818
• Update atomistics to 0.3.0 by @jan-janssen in #1819
• Update pyiron parsers - pylammpsmpi =0.3.3, pyiron_lammps =0.4.7, pyiron_vasp =0.2.13 and sphinx_parser =0.1.1 by @jan-janssen in #1820
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1822
• Bump pyiron-base from 0.15.1 to 0.15.2 by @dependabot[bot] in #1824
• Update numpy =2.3.3, lammps =2024.08.29, gpaw =25.7.0 and mendeleev =1.1.0 by @jan-janssen in #1821
• Test lower bound for seek path by @jan-janssen in #1826
• Test lower bound for mp-api by @jan-janssen in #1828
• Test lower bound for scipy by @jan-janssen in #1832
• Test lower bound for pyscal3 by @jan-janssen in #1830
• Test lower bound for h5py by @jan-janssen in #1825
• Test lower bound for phonopy by @jan-janssen in #1829
• Bump h5py from 3.13.0 to 3.14.0 by @dependabot[bot] in #1742
• Update mp-api to 0.45.11 by @jan-janssen in #1836
• Test lower bound for scikit-learn by @jan-janssen in #1831
• Test lower bound for spglib by @jan-janssen in #1833
• Update scipy to 1.16.2 by @jan-janssen in #1834
• Update matplotlib to 3.10.6 by @jan-janssen in #1835
• Test lower bound for matplotlib by @jan-janssen in #1827
• Update scikit-learn to 1.7.2 by @jan-janssen in #1838
• Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in #1790

Full Changelog: pyiron_atomistics-0.7.20...pyiron_atomistics-0.8.0

pyiron_atomistics-0.7.20

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1813
• Update pyiron_base to 0.15.1 by @jan-janssen in #1814
• Bump pylammpsmpi from 0.3.1 to 0.3.2 by @dependabot[bot] in #1815

Full Changelog: pyiron_atomistics-0.7.19...pyiron_atomistics-0.7.20

pyiron_atomistics-0.7.19

What's Changed

• Update pylammpsmpi to 0.3.1 by @jan-janssen in #1808
• Fix initialization of dicitionaries by @jan-janssen in #1809
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #1810
• Update pyiron_base to 0.15.0 by @jan-janssen in #1811

Full Changelog: pyiron_atomistics-0.7.18...pyiron_atomistics-0.7.19