pyiron-vasp - pyiron_vasp-0.2.12

What's Changed

• Update scipy to 1.16.1 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/87

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.11...pyiron_vasp-0.2.12

- Python
Published by jan-janssen 10 months ago

pyiron-vasp - pyiron_vasp-0.2.11

What's Changed

• feat: Increase test coverage for electronic and dos modules by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/83
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/84
• Bump pandas from 2.3.1 to 2.3.2 by @dependabot[bot] in https://github.com/pyiron/pyiron_vasp/pull/85

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.10...pyiron_vasp-0.2.11

- Python
Published by jan-janssen 10 months ago

pyiron-vasp - pyiron_vasp-0.2.10

What's Changed

• [PATCH] Fix NBLOCK parsing in Vasp>=6 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/82

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.9...pyiron_vasp-0.2.10

- Python
Published by jan-janssen 10 months ago

pyiron-vasp - pyiron_vasp-0.2.9

What's Changed

• Update numpy to 2.3.2 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/76
• feat: Increase test coverage for several modules by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/77
• Update procar test by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/78
• feat: Increase test coverage for pyironvasp/vasp/output.py by @jan-janssen in https://github.com/pyiron/pyironvasp/pull/79
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/80
• Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in https://github.com/pyiron/pyiron_vasp/pull/81

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.8...pyiron_vasp-0.2.9

- Python
Published by jan-janssen 10 months ago

pyiron-vasp - pyiron_vasp-0.2.8

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/65
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/66
• Update matplotlibt to 3.10.3 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/67
• Update scipy to 1.16.0 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/68
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/69
• ignore errors when reading files - uf8 compatibility by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/71
• Fix parsing of line kpoints in vasp 6.4.3 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/70
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_vasp/pull/73
• Define coverage pyproject.toml by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/74
• Switch from versioneer to hatchling by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/75

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.7...pyiron_vasp-0.2.8

- Python
Published by jan-janssen 11 months ago

pyiron-vasp - pyiron_vasp-0.2.7

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/60
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/61
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/62
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/63
• Bump pandas from 2.3.0 to 2.3.1 by @dependabot in https://github.com/pyiron/pyiron_vasp/pull/64

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.6...pyiron_vasp-0.2.7

- Python
Published by jan-janssen 12 months ago

pyiron-vasp - pyiron_vasp-0.2.6

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/51
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/52
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/53
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/54
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/55
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/56
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/57
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/58
• Bump pandas from 2.2.3 to 2.3.0 by @dependabot in https://github.com/pyiron/pyiron_vasp/pull/59

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.5...pyiron_vasp-0.2.6

- Python
Published by jan-janssen about 1 year ago

pyiron-vasp - pyiron_vasp-0.2.5

What's Changed

• Type comparison by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/42
• Remove inputstructure parameter by @jan-janssen in https://github.com/pyiron/pyironvasp/pull/43
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/44
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/46
• Bump numpy from 2.2.3 to 2.2.4 by @dependabot in https://github.com/pyiron/pyiron_vasp/pull/45
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/47
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/48
• Update ase to 3.25.0 by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/49
• Use Python 3.13 for testing by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/50

New Contributors

• @dependabot made their first contribution in https://github.com/pyiron/pyiron_vasp/pull/45

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.4...pyiron_vasp-0.2.5

- Python
Published by jan-janssen about 1 year ago

pyiron-vasp - pyiron_vasp-0.2.4

What's Changed

• Add more tests by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/38
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_vasp/pull/39
• Use getchemicalsymbols() rather than getparentsymbols() by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/40
• More ASE patches by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/41

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/pyiron/pyiron_vasp/pull/39

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.3...pyiron_vasp-0.2.4

- Python
Published by jan-janssen over 1 year ago

pyiron-vasp - pyiron_vasp-0.2.3

What's Changed

• Remove all tohdf() and fromhdf() functions by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/34
• Regex patch by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/35
• vasp output by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/36
• Set matplotlib as optional dependency by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/37

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.2...pyiron_vasp-0.2.3

- Python
Published by jan-janssen over 1 year ago

pyiron-vasp - pyiron_vasp-0.2.2

What's Changed

• Fix vasp report by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/24
• Insert readatoms function as parameter by @jan-janssen in https://github.com/pyiron/pyironvasp/pull/25
• Add pre-commit by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/27
• Add getedielsol() function by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/28
• ElectronicStructureClass by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/29
• Bader class as optional parameter by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/30
• Add support for reading selective dynamics by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/31
• Implement getposcarcontent() by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/33
• vasprun selective dynamics by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/32

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.1...pyiron_vasp-0.2.2

- Python
Published by jan-janssen over 1 year ago

pyiron-vasp - pyiron_vasp-0.2.1

Full Changelog: https://github.com/pyiron/pyironvasp/compare/pyironvasp-0.2.0...pyiron_vasp-0.2.1

- Python
Published by jan-janssen over 1 year ago

pyiron-vasp - pyiron_vasp-0.2.0

What's Changed

• Update readme by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/9
• Fix tests by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/6
• Update dependencies by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/22
• Add links to readme by @jan-janssen in https://github.com/pyiron/pyiron_vasp/pull/23

New Contributors

• @jan-janssen made their first contribution in https://github.com/pyiron/pyiron_vasp/pull/9

Full Changelog: https://github.com/pyiron/pyironvasp/commits/pyironvasp-0.2.0

- Python
Published by jan-janssen over 1 year ago