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Recent Releases of pyiron-lammps

pyiron-lammps - pyiron_lammps-0.4.6

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/244
  • Update pandas to 2.3.2, numpy to 2.3.2 and scipy to 1.16.1 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/245

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.5...pyiron_lammps-0.4.6

- Python
Published by jan-janssen 6 months ago

pyiron-lammps - pyiron_lammps-0.4.5

What's Changed

  • Remove pycharm files by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/240
  • Remove unused setup.py file by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/241
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/242
  • Bump ase from 3.25.0 to 3.26.0 by @dependabot[bot] in https://github.com/pyiron/pyiron_lammps/pull/243

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.4...pyiron_lammps-0.4.5

- Python
Published by jan-janssen 7 months ago

pyiron-lammps - pyiron_lammps-0.4.4

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/231
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/232
  • Update scipy to 1.16.0 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/233
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/234
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/pyiron/pyiron_lammps/pull/235
  • Add type hints and validate them with mypy by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/236
  • define coverage in pyproject.toml by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/237
  • feat: Increase test coverage for output and structure modules by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/238
  • Use hatchling rather than versioneer by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/239

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.3...pyiron_lammps-0.4.4

- Python
Published by jan-janssen 7 months ago

pyiron-lammps - pyiron_lammps-0.4.3

What's Changed

  • Bump h5py from 3.13.0 to 3.14.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/225
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/226
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/227
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/228
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/229
  • Bump pandas from 2.3.0 to 2.3.1 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/230

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.2...pyiron_lammps-0.4.3

- Python
Published by jan-janssen 8 months ago

pyiron-lammps - pyiron_lammps-0.4.2

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/216
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/217
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/218
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/219
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/220
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/221
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/222
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/223
  • Bump pandas from 2.2.3 to 2.3.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/224

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.1...pyiron_lammps-0.4.2

- Python
Published by jan-janssen 9 months ago

pyiron-lammps - pyiron_lammps-0.4.1

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/208
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/209
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/210
  • Bump numpy from 2.2.3 to 2.2.4 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/211
  • Use Python 3.13 for testing by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/212
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/213
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/214
  • Bump ase from 3.24.0 to 3.25.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/215

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.4.0...pyiron_lammps-0.4.1

- Python
Published by jan-janssen 11 months ago

pyiron-lammps - pyiron_lammps-0.4.0

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/pyiron/pyiron_lammps/pull/203
  • Update the interface and add documentation by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/204
  • Add citation by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/206
  • Add example notebook by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/207

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.3.3...pyiron_lammps-0.4.0

- Python
Published by jan-janssen about 1 year ago

pyiron-lammps - pyiron_lammps-0.3.3

What's Changed

  • Add more tests to improve coverage by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/201
  • Add more output tests by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/202

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.3.2...pyiron_lammps-0.3.3

- Python
Published by jan-janssen about 1 year ago

pyiron-lammps - pyiron_lammps-0.3.2

What's Changed

  • Remove dependence on pyironsnippets by @jan-janssen in https://github.com/pyiron/pyironlammps/pull/195
  • Add test for output by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/196
  • Add tests for structuretolammps() by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/197
  • Add tests for h5md by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/198
  • Test write structure by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/199
  • Reduce pyironlammps package by @jan-janssen in https://github.com/pyiron/pyironlammps/pull/200

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.3.1...pyiron_lammps-0.3.2

- Python
Published by jan-janssen about 1 year ago

pyiron-lammps - pyiron_lammps-0.3.1

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.3.0...pyiron_lammps-0.3.1

- Python
Published by jan-janssen about 1 year ago

pyiron-lammps - pyiron_lammps-0.3.0

What's Changed

  • Migrate to file based interface by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/193
  • Bump ase from 3.23.0 to 3.24.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/190
  • Fix Dependabot by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/194

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.14...pyiron_lammps-0.3.0

- Python
Published by jan-janssen about 1 year ago

pyiron-lammps - pyiron_lammps 0.2.12

What's Changed

  • Bump atomistics from 0.1.20 to 0.1.21 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/107
  • Update LAMMPS to 2023.11.21 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/109
  • Update structuretoolkit to 0.0.18 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/110
  • Update to pympipool 0.7.11 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/108

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.11...pyiron_lammps-0.2.12

- Python
Published by jan-janssen about 2 years ago

pyiron-lammps - pyiron_lammps 0.2.11

What's Changed

  • Use functions from atomistics by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/89
  • Update atomistics package to 0.1.10 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/90
  • Combine structure and potential list to one joined list by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/93
  • Implement more consistent API by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/92
  • switch to pympipool.Executor rather than pympipool.mpi.PyMPIExecutor by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/94
  • Update atomistics to 0.1.11 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/95
  • Bump atomistics from 0.1.11 to 0.1.12 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/96
  • Bump pandas from 2.1.3 to 2.1.4 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/97
  • Bump atomistics from 0.1.12 to 0.1.14 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/98
  • Bump pylammpsmpi from 0.2.9 to 0.2.10 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/99
  • Bump atomistics from 0.1.14 to 0.1.17 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/100
  • Bump atomistics from 0.1.17 to 0.1.18 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/101
  • Bump atomistics from 0.1.18 to 0.1.19 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/102
  • Update numpy to 1.26.3 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/103
  • Bump jinja2 from 3.1.2 to 3.1.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/104
  • Update pandas to 2.2.0 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/105

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.10...pyiron_lammps-0.2.11

- Python
Published by jan-janssen about 2 years ago

pyiron-lammps - pyiron_lammps 0.2.10

What's Changed

  • Bump pympipool from 0.7.5 to 0.7.9 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/87
  • Bump atomistics from 0.1.3 to 0.1.8 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/86
  • Bump pylammpsmpi from 0.2.6 to 0.2.8 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/88

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.9...pyiron_lammps-0.2.10

- Python
Published by jan-janssen about 2 years ago

pyiron-lammps - pyiron_lammps 0.2.9

What's Changed

  • Test pip no-build-isolation option by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/85

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.8...pyiron_lammps-0.2.9

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.8

What's Changed

  • Update black action by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/82
  • Bump atomistics from 0.1.2 to 0.1.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/81
  • Bump numpy from 1.26.0 to 1.26.2 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/71
  • Unittest Lower Bound by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/83
  • Switch to pyproject.toml by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/84

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.6...pyiron_lammps-0.2.8

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.7

What's Changed

  • Update black action by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/82
  • Bump atomistics from 0.1.2 to 0.1.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/81
  • Bump numpy from 1.26.0 to 1.26.2 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/71
  • Unittest Lower Bound by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/83
  • Switch to pyproject.toml by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/84

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.6...pyiron_lammps-0.2.7

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.6

What's Changed

  • Bump pylammpsmpi from 0.2.3 to 0.2.4 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/65
  • Bump pandas from 2.1.1 to 2.1.2 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/67
  • Update pylammpsmpi to 0.2.5 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/68
  • Bump pympipool from 0.7.2 to 0.7.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/73
  • Bump pandas from 2.1.2 to 2.1.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/72
  • Update atomistics package by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/74
  • Use coveralls action by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/79
  • Pylammpsmpi 0.2.6 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/80
  • Update structure toolkit to 0.0.12 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/78
  • Use trusted publisher action by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/75

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.5...pyiron_lammps-0.2.6

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.5

What's Changed

  • Bump pandas from 2.1.0 to 2.1.1 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/58
  • versioneer update to 0.29 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/59
  • Update sqsgenerator to 0.3 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/61
  • merge main by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/62
  • Update pympipool to 0.7.1 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/60
  • Bump numpy from 1.23.5 to 1.26.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/63
  • Update atomistics to 0.0.6 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/64

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.4...pyiron_lammps-0.2.5

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.4

What's Changed

  • Bump atomistics from 0.0.4 to 0.0.5 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/55
  • Compatibility to the development version of pympipool by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/35

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.3...pyiron_lammps-0.2.4

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.3

What's Changed

  • Refactor evcurve by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/39
  • Test fix - increase bulk modulus range by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/42
  • Interface by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/44
  • Extend range for bulk modulus derivate by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/45
  • Provide an option to activate or deactivate the minimization by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/46
  • structuretoolkit is only required during testing by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/47
  • Move workflows to atomistics package by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/48
  • Reduce dependencies by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/50
  • Bump pandas from 2.0.3 to 2.1.0 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/52
  • Update structure toolkit and atomistics to 0.0.11 and 0.0.3 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/53
  • Update atomistics to 0.0.4 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/54

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.2...pyiron_lammps-0.2.3

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.2

What's Changed

  • Add dependabot by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/27
  • Extend test limits by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/30
  • Update pympipool by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/28
  • Bump pylammpsmpi from 0.2.1 to 0.2.2 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/34
  • Bump pandas from 2.0.2 to 2.0.3 by @dependabot in https://github.com/pyiron/pyiron_lammps/pull/33
  • Parallel energy volume curves by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/36
  • Change default evcurve strain from 10% to 5% by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/37
  • always return volume and energy as well by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/38
  • fixes to debye class by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/29

New Contributors

  • @dependabot made their first contribution in https://github.com/pyiron/pyiron_lammps/pull/34

Full Changelog: https://github.com/pyiron/pyironlammps/compare/pyironlammps-0.2.1...pyiron_lammps-0.2.2

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.1

What's Changed

  • Add selective dynamics by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/4
  • Parallel implementation by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/5
  • update readme by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/7
  • Create deploy.yml by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/9
  • Update pympipool to 0.3.0 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/13
  • Implement new numpy like syntax by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/12
  • Add coverage by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/14
  • Update only LAMMPS by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/17
  • update pandas by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/19
  • For compatibility with pylammpsmpi by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/20
  • Update Pympipool by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/21
  • Update pympipool by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/22
  • Update pandas by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/23
  • Remove pathlib2 by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/24
  • Move wrapper to pylammpsmpi by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/25
  • Use structuretoolkit and ASE for structure generation by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/15
  • Calculate energy volume curves by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/26

Full Changelog: https://github.com/pyiron/pyironlammps/commits/pyironlammps-0.2.1

- Python
Published by jan-janssen over 2 years ago

pyiron-lammps - pyiron_lammps 0.2.0

What's Changed

  • Add selective dynamics by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/4
  • Parallel implementation by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/5
  • update readme by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/7
  • Create deploy.yml by @jan-janssen in https://github.com/pyiron/pyiron_lammps/pull/9

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

- Python
Published by jan-janssen over 2 years ago