Releases: pyiron/pyiron_atomistics
Releases · pyiron/pyiron_atomistics
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