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Recent Releases of https://github.com/molarverse/pqanalysis

https://github.com/molarverse/pqanalysis - https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.2.5

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

v1.2.5 - 2025-02-12

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Published by github-actions[bot] over 1 year ago

https://github.com/molarverse/pqanalysis - https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.2.4

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

v1.2.4 - 2025-02-12

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Published by github-actions[bot] over 1 year ago

https://github.com/molarverse/pqanalysis - https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.2.3

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

v1.2.3 - 2025-02-12

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Docs

  • deleted no-box from output docs (75eaea6 by Josef M. Gallmetzer).

Features

  • add randomization option for atom positions in xyz2rst conversion (1a1ddc5 by Josef M. Gallmetzer).
  • add xyz2rst conversion functionality and related tests (598473f by Josef M. Gallmetzer).
  • add API function to write restart files with specified format and mode (184061e by Josef M. Gallmetzer).

Bug Fixes

  • update restart writer to conditionally include velocities and forces in output (bd841d9 by Josef M. Gallmetzer).
  • prevent adding box line for vacuum cells in restart file writer (5f72088 by Josef M. Gallmetzer).

Tests

  • add test for XYZ2RstCLI program name (e7ee687 by Josef M. Gallmetzer).
  • add test for xyz2rst conversion with no box data (119cd75 by Josef M. Gallmetzer).

- Python
Published by github-actions[bot] over 1 year ago

https://github.com/molarverse/pqanalysis - https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.2.2

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

v1.2.2 - 2025-01-07

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Bug Fixes

  • pin setuptools to version 70.0.0 so that pytest.sh works (1b191f8 by Josef M. Gallmetzer).
  • update setuptools dependency to latest version (d52e3b1 by Josef M. Gallmetzer).
  • Replace np.in1d with np.isin for improved index matching (cfb5391 by Josef M. Gallmetzer).
  • Disable iteration over AtomicSystem object (bfb0365 by Josef M. Gallmetzer).

- Python
Published by github-actions[bot] over 1 year ago

https://github.com/molarverse/pqanalysis - https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.2.1

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

v1.2.1 - 2024-08-19

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Continuous Integration

  • changelog creation for release notes refactored - hopefully working now (66c8d81 by 97gamjak).

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Published by github-actions[bot] almost 2 years ago

https://github.com/molarverse/pqanalysis - v1.0.10

What's Changed

  • fix: logger now working again also for cli tools by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/87

Full Changelog: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.9...v1.0.10

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Published by github-actions[bot] about 2 years ago

https://github.com/molarverse/pqanalysis - v1.0.9

What's Changed

  • Hotfix/1.0.8 by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/80
  • fixed dangling output prints by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/81
  • Hotfix/1.0.9 Fix Add_molecules by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/85

Full Changelog: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.7...v1.0.9

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Published by github-actions[bot] about 2 years ago

https://github.com/molarverse/pqanalysis - v1.0.7

What's Changed

  • Hotfix/1.0.7 by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/77

Full Changelog: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.6...v1.0.7

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Published by 97gamjak about 2 years ago

https://github.com/molarverse/pqanalysis - v1.0.8.1

:recycle: Refactors

  • 1e81a5f - Update release workflow to include CHANGELOG.md generation and commit [skip ci] (commit by @97gamjak)
  • 37d709a - Update release workflow to include CHANGELOG.md generation and commit (commit by @97gamjak)
  • ccfe903 - Update release workflow to include permissions and branch filtering (commit by @97gamjak)
  • b52c958 - Update release workflow to include CHANGELOG.md generation and commit (commit by @97gamjak)
  • 5233a6c - Update release workflow to include PyPI publishing on tag pushes (commit by @97gamjak)

What's Changed

  • Hotfix/1.0.8 by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/80
  • fixed dangling output prints by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/81

Full Changelog: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.7...v1.0.8.1

- Python
Published by github-actions[bot] about 2 years ago

https://github.com/molarverse/pqanalysis - v1.0.6

What's Changed

  • Update README.md by @Lucky-Armin in https://github.com/MolarVerse/PQAnalysis/pull/70
  • Feature/shake gen comments by @97gamjak in https://github.com/MolarVerse/PQAnalysis/pull/72
  • Added benchmark groups by @galjos in https://github.com/MolarVerse/PQAnalysis/pull/73
  • Feature/traj_isclose by @galjos in https://github.com/MolarVerse/PQAnalysis/pull/74
  • Release 1.0.6 by @galjos in https://github.com/MolarVerse/PQAnalysis/pull/76

New Contributors

  • @Lucky-Armin made their first contribution in https://github.com/MolarVerse/PQAnalysis/pull/70

Full Changelog: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.5...v1.0.6

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Published by github-actions[bot] about 2 years ago