diff --git a/CHANGELOG.md b/CHANGELOG.md index e2dc832..0cad6e8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,15 +1,135 @@ # Changelog + All notable changes to this project will be documented in this file. -The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), -and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +The format is based on [Keep a Changelog](http://keepachangelog.com/en/1.0.0/) +and this project adheres to [Semantic Versioning](http://semver.org/spec/v2.0.0.html). + + +## [v1.0.11](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.11) - 2024-06-01 + +[Compare with v1.0.10](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.10...v1.0.11) + +## [v1.0.10](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.10) - 2024-05-31 + +[Compare with v1.0.9](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.9...v1.0.10) + +### Bug Fixes + +- logger now working again also for cli tools ([e101a7b](https://github.com/MolarVerse/PQAnalysis/commit/e101a7b7d44e1ac41de1ee33c3058a22960ad33b) by Jakob Gamper). + +## [v1.0.9](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.9) - 2024-05-31 + +[Compare with v1.0.7](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.7...v1.0.9) + +### Code Refactoring + +- Update release workflow to include PyPI publishing on tag pushes ([5233a6c](https://github.com/MolarVerse/PQAnalysis/commit/5233a6c6056099efa275493fc38cf986981d511c) by Jakob Gamper). +- Update release workflow to include CHANGELOG.md generation and commit ([b52c958](https://github.com/MolarVerse/PQAnalysis/commit/b52c958a10c8346022173d2ad989a7401d16f8aa) by Jakob Gamper). +- Update release workflow to include permissions and branch filtering ([ccfe903](https://github.com/MolarVerse/PQAnalysis/commit/ccfe903571a50f5cc6a2d1a693185c00c5b03810) by Jakob Gamper). +- Update release workflow to include CHANGELOG.md generation and commit [skip ci] ([1e81a5f](https://github.com/MolarVerse/PQAnalysis/commit/1e81a5f751e633a2d2ee50075104548580098839) by Jakob Gamper). + +## [v1.0.7](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.7) - 2024-05-31 + +[Compare with v1.0.6](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.6...v1.0.7) + +## [v1.0.6](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.6) - 2024-05-30 + +[Compare with v1.0.5](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.5...v1.0.6) + +### Features + +- Use vectorized allclose function for element-wise comparison of arrays in Cell class ([6e98813](https://github.com/MolarVerse/PQAnalysis/commit/6e9881395f00749d06e8e295b1f6d62c4161908d) by Josef M. Gallmetzer). +- Update isclose method to accept any object for comparison ([28b3bee](https://github.com/MolarVerse/PQAnalysis/commit/28b3bee6b202a7da2f3c90b0f8ec305c3fbbf8c7) by Jakob Gamper). +- Add pytest marker for utils module tests ([1100b4d](https://github.com/MolarVerse/PQAnalysis/commit/1100b4d00442285d4fb76eff5bd3ffc81792bbf2) by Jakob Gamper). +- Add vectorized allclose function for element-wise comparison of numpy arrays ([b70f7ef](https://github.com/MolarVerse/PQAnalysis/commit/b70f7efe0888140a1b8524d848eda0bb77d4ed2a) by Jakob Gamper). +- Add isclose method to Trajectory class for comparing trajectories ([22b5ff2](https://github.com/MolarVerse/PQAnalysis/commit/22b5ff2b8381f993291226a048bc632f98934069) by Josef M. Galletzer). +- Add functionality to add line comments to the topology ([041a5fc](https://github.com/MolarVerse/PQAnalysis/commit/041a5fcb0674c8aaa35d4d459cf5f080426b916e) by Jakob Gamper). + +### Code Refactoring + +- Update .github/workflows/pylint.yml to include .github/.pylint_cache in the commit ([15a5cfc](https://github.com/MolarVerse/PQAnalysis/commit/15a5cfcb7c65d717b4544e185158af76ae0220a9) by Jakob Gamper). +- Update isclose method to use smaller default tolerances for element-wise comparison ([48668aa](https://github.com/MolarVerse/PQAnalysis/commit/48668aa3f9783e675c248d4e9b8bfbd24f68469e) by Josef M. Gallmetzer). +- Update Trajectory class to use vectorized allclose function for element-wise comparison of arrays ([f9fa8c8](https://github.com/MolarVerse/PQAnalysis/commit/f9fa8c83e2c0a876d632aa59d8f4eb57b6a9587d) by Josef M. Gallmetzer). +- Use vectorized allclose function for element-wise comparison of arrays ([84608c4](https://github.com/MolarVerse/PQAnalysis/commit/84608c4421004c9476b559fd6265d3498ff7e3e9) by Josef M. Gallmetzer). + +## [v1.0.5](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.5) - 2024-05-26 + +[Compare with v1.0.4](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.4...v1.0.5) + +## [v1.0.4](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.4) - 2024-05-25 + +[Compare with v1.0.3](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.3...v1.0.4) + +## [v1.0.3](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.3) - 2024-05-23 + +[Compare with v1.0.2](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.2...v1.0.3) + +### Features + +- Add benchmark for reading trajectories with different frame counts ([ec82fd6](https://github.com/MolarVerse/PQAnalysis/commit/ec82fd680dc0b6da8420ffff0df0834a935aad3a) by Josef M. Galletzer). + +## [v1.0.2](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.2) - 2024-05-13 + +[Compare with v1.0.1](https://github.com/MolarVerse/PQAnalysis/compare/v1.0.1...v1.0.2) + +## [v1.0.1](https://github.com/MolarVerse/PQAnalysis/releases/tag/v1.0.1) - 2024-05-13 + +[Compare with v0.5.2](https://github.com/MolarVerse/PQAnalysis/compare/v0.5.2...v1.0.1) + +### Features + +- Refactor TrajectoryReader window generator and test final ([7c36182](https://github.com/MolarVerse/PQAnalysis/commit/7c3618258e55103af2127d82bef31d1808f0619a) by Josef M. Gallmetzer). +- Improve error handling in TrajectoryReader class with tests (not complete) ([4f93e9a](https://github.com/MolarVerse/PQAnalysis/commit/4f93e9a72d967eeb50aaad6b6ef8ff359107b832) by Josef M. Gallmetzer). +- Add pop method to Trajectory class ([1a82dc3](https://github.com/MolarVerse/PQAnalysis/commit/1a82dc3b1c7d199d5ae1d08a10694f2ce654e1ee) by Josef M. Gallmetzer). +- Update Trajectory Reader class to include a window generator ([6de6d9d](https://github.com/MolarVerse/PQAnalysis/commit/6de6d9dba052f0fa960ee88af74481f6436fa560) by Josef M. Gallmetzer). +- add window_generator method to TrajectoryReader class ([95d0191](https://github.com/MolarVerse/PQAnalysis/commit/95d01910a038b802f3d262320508153556808ef3) by Josef M. Gallmetzer). +- Add custom_exception attribute to log records in CustomLogger class ([a0c9ce7](https://github.com/MolarVerse/PQAnalysis/commit/a0c9ce72ce524819734d01fbbc28dba14bac87c8) by Josef M. Gallmetzer). +- Update Trajectory class window method documentation ([5206384](https://github.com/MolarVerse/PQAnalysis/commit/5206384d111ca02e1a9cd568f5d03513036b40b4) by Josef M. Gallmetzer). +- Refactor window method in Trajectory class and adjusted the tests ([628e6bb](https://github.com/MolarVerse/PQAnalysis/commit/628e6bb808094ed9a2dffe1e7e8325a26eebba17) by Josef M. Galletzer). +- add window method to Trajectory class ([84bc46c](https://github.com/MolarVerse/PQAnalysis/commit/84bc46c34d981b22b1928e5a84867556e5293e11) by Josef M. Galletzer). + +### Code Refactoring + +- Initialize length_of_traj to 0 in TrajectoryReader constructor and tested file change ([f5834e1](https://github.com/MolarVerse/PQAnalysis/commit/f5834e19e13294712fc5747e4fbbefe798cb5831) by Josef M. Galletzer). + +## [v0.5.2](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.5.2) - 2023-12-09 + +[Compare with v0.5.1](https://github.com/MolarVerse/PQAnalysis/compare/v0.5.1...v0.5.2) + +## [v0.5.1](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.5.1) - 2023-11-28 + +[Compare with v0.5.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.5.0...v0.5.1) + +## [v0.5.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.5.0) - 2023-11-28 + +[Compare with v0.4.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.4.0...v0.5.0) + +## [v0.4.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.4.0) - 2023-11-12 + +[Compare with v0.3.2](https://github.com/MolarVerse/PQAnalysis/compare/v0.3.2...v0.4.0) + +## [v0.3.2](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.3.2) - 2023-11-10 + +[Compare with v0.3.1](https://github.com/MolarVerse/PQAnalysis/compare/v0.3.1...v0.3.2) + +## [v0.3.1](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.3.1) - 2023-11-09 + +[Compare with v0.3.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.3.0...v0.3.1) + +## [v0.3.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.3.0) - 2023-11-09 + +[Compare with v0.2.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.2.0...v0.3.0) + +## [v0.2.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.2.0) - 2023-10-31 + +[Compare with v0.1.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.1.0...v0.2.0) + +## [v0.1.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.1.0) - 2023-10-24 + +[Compare with v0.0.0](https://github.com/MolarVerse/PQAnalysis/compare/v0.0.0...v0.1.0) + +## [v0.0.0](https://github.com/MolarVerse/PQAnalysis/releases/tag/v0.0.0) - 2023-10-23 -## [v1.0.8.1] - 2024-05-31 -### :recycle: Refactors -- [`1e81a5f`](https://github.com/MolarVerse/PQAnalysis/commit/1e81a5f751e633a2d2ee50075104548580098839) - Update release workflow to include CHANGELOG.md generation and commit [skip ci] *(commit by [@97gamjak](https://github.com/97gamjak))* -- [`37d709a`](https://github.com/MolarVerse/PQAnalysis/commit/37d709ab679d94df697bc7ca9c278a566264ae31) - Update release workflow to include CHANGELOG.md generation and commit *(commit by [@97gamjak](https://github.com/97gamjak))* -- [`ccfe903`](https://github.com/MolarVerse/PQAnalysis/commit/ccfe903571a50f5cc6a2d1a693185c00c5b03810) - Update release workflow to include permissions and branch filtering *(commit by [@97gamjak](https://github.com/97gamjak))* -- [`b52c958`](https://github.com/MolarVerse/PQAnalysis/commit/b52c958a10c8346022173d2ad989a7401d16f8aa) - Update release workflow to include CHANGELOG.md generation and commit *(commit by [@97gamjak](https://github.com/97gamjak))* -- [`5233a6c`](https://github.com/MolarVerse/PQAnalysis/commit/5233a6c6056099efa275493fc38cf986981d511c) - Update release workflow to include PyPI publishing on tag pushes *(commit by [@97gamjak](https://github.com/97gamjak))* +[Compare with first commit](https://github.com/MolarVerse/PQAnalysis/compare/e5b4d04ce4e5a3c6e910f027a1f443cb0fc1fb39...v0.0.0) -[v1.0.8.1]: https://github.com/MolarVerse/PQAnalysis/compare/v1.0.7...v1.0.8.1