v1.2.5

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and this project adheres to Semantic Versioning.

v1.2.5 - 2025-02-12

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v1.2.4

Changelog

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The format is based on Keep a Changelog
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v1.2.4 - 2025-02-12

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v1.2.3

Changelog

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The format is based on Keep a Changelog
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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).

v1.2.2

Changelog

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The format is based on Keep a Changelog
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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).

v1.2.1: Merge pull request #113 from MolarVerse/hotfix/1.2.1

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).

v1.1.1

$ release.yml adjusted

v1.1: Merge pull request #99 from MolarVerse/dev

Release 1.1.0

v1.0.12: Merge pull request #89 from MolarVerse/hotfix/1.0.12

Fix: continue_input now giving correct error messages

v1.0.11: Merge pull request #88 from MolarVerse/hotfix/1.0.11

Hotfix/1.0.11

v1.0.10

What's Changed

• fix: logger now working again also for cli tools by @97gamjak in #87

Full Changelog: v1.0.9...v1.0.10