pyiron_atomistics-0.2.63

What's Changed

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

Full Changelog: pyiron_atomistics-0.2.62...pyiron_atomistics-0.2.63

pyiron_atomistics-0.2.62

What's Changed

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

Full Changelog: pyiron_atomistics-0.2.61...pyiron_atomistics-0.2.62

pyiron_atomistics-0.2.61

What's Changed

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

Full Changelog: pyiron_atomistics-0.2.60...pyiron_atomistics-0.2.61

pyiron_atomistics-0.2.60

What's Changed

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

New Contributors

• @prince-mathews made their first contribution in #853

Full Changelog: pyiron_atomistics-0.2.59...pyiron_atomistics-0.2.60

pyiron_atomistics-0.2.47

• Revert "update pyiron base" (#623)

pyiron_atomistics-0.2.45

• update pyiron base to 0.5.12 (#599)
• Atom style charge (#592)
• Cosmetics for Phonopy.plot_band_structure() (#571)
• Dependency updates: #596, #595

pyiron_atomistics-0.2.40

• Vasp Outcar: elegant split of electronic and ionic steps #556

pyiron_atomistics-0.2.18

• Analysis of Atomic structure updated
• Update to vasp job: raise error for non-zero pressure

pyiron_atomistics-0.2.12

• getting structure faster
• updating atoms symbols via atoms.symbols
• Steinhardt parameter implementation
• Badr analysis

pyiron_atomistics-0.2.11

Merge pull request #175 from pyiron/update_pyrion_base_0.2.10

Bump pyrion_base to 0.2.10