Tags: glotzerlab/parsnip
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Release/v1.0.0 (#242) <!-- Provide a general summary of your changes in the Title above --> ## Description This is our first major release, and is accompanied by the JOSS paper submission and companion benchmarks. While future major versions will invariably introduce breaking changes, the project's core functionality and feature set is at a point where a 1.0 release makes sense. ## Types of Changes <!-- Please select all items that apply, either now or after creating the pull request: --> - [ ] Documentation update - [ ] Bug fix - [ ] New feature - [ ] Breaking change<sup>1</sup> - [x] Release! <sup>1</sup>The change breaks (or has the potential to break) existing functionality and should be merged into the `breaking` branch ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [x] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [x] The changes introduced by this pull request are covered by existing or newly introduced tests. - [x] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/changelog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/credits.rst).
Release/0.6.1 (#233) ## Removed - Support for Python 3.9 (#232) ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [x] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [x] The changes introduced by this pull request are covered by existing or newly introduced tests. - [x] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/changelog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/credits.rst).
Release/0.6.0 (#225) <!-- Provide a general summary of your changes in the Title above --> ## v0.6.0 - 2026-06-09 ### Added - Spacegroup symop lookup when a table of translation operators is not provided (#160) - New rational parsing mode based on `fractions.Fraction` (#161) - Support for `loop_` data entries containing unescaped quotes (#162) - Improved performance when parsing well-structured CIF files (#222) - Configurable toggle for "snapping" near-fractional Wyckoff positions to exact ratios. This improves the parsing accuracy for structures with incorrectly or inconsistently rounded fractions (#223, #230) - Improved performance when using the `python_float` parse mode (#224) ### Changed - `parse_mode='rational'` is now the default setting in build_unit_cell (#161) - `n_decimal_places=3` is now the default setting in build_unit_cell (#161) - The default centering is now preferred when symmetry operations are looked up from an underspecified space-group representation (#226) - Handling of certain types of delimited data entries that contain the delimiter themselves. This increases accuracy in a small percent of COD files (#228) - Site deduplication is now performed solely in fractional space where the rounding tolerance directly maps to stored coordinates (#229) ### Fixed - Missing cell data now raises an error when attempting to `build_unit_cell` (#227) ### Deprecated - `parse_mode='sympy'` is now deprecated in favor of `rational` (#161) ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [x] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [x] The changes introduced by this pull request are covered by existing or newly introduced tests. - [x] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/changelog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/credits.rst).
Release/0.5.0 (#135) <!-- Provide a general summary of your changes in the Title above --> ## Description Release version 0.5.0, which contains improvements to the documentation examples. ## Motivation and Context <!-- Why is this change required? What problem does it solve? --> <!-- Resolves #?? --> ## Types of Changes <!-- Please select all items that apply, either now or after creating the pull request: --> - [ ] Documentation update - [ ] Bug fix - [x] New feature - [ ] Breaking change<sup>1</sup> <sup>1</sup>The change breaks (or has the potential to break) existing functionality and should be merged into the `breaking` branch ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [x] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [x] The changes introduced by this pull request are covered by existing or newly introduced tests. - [x] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/ChangeLog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/doc/source/credits.rst).
Release/0.4.0 (#57) <!-- Provide a general summary of your changes in the Title above --> ## Description <!-- Describe your changes in detail --> ## Motivation and Context <!-- Why is this change required? What problem does it solve? --> <!-- Resolves #?? --> ## Types of Changes <!-- Please select all items that apply, either now or after creating the pull request: --> - [ ] Documentation update - [ ] Bug fix - [ ] New feature - [ ] Breaking change<sup>1</sup> <sup>1</sup>The change breaks (or has the potential to break) existing functionality and should be merged into the `breaking` branch ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [ ] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [ ] The changes introduced by this pull request are covered by existing or newly introduced tests. - [ ] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/ChangeLog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/doc/source/credits.rst).
Release/0.3.1 (#48) <!-- Provide a general summary of your changes in the Title above --> ## Description - Update pypi upload action, which was failing due to an incorrect version of Twine. - Address a change to the `pyproject.toml` spec, which raised a warning on dist ci - Deprecate Python3.8, which is incompatible with the changes to the pyproject.toml spec ## Types of Changes <!-- Please select all items that apply, either now or after creating the pull request: --> - [ ] Documentation update - [x] Bug fix - [ ] New feature - [ ] Breaking change<sup>1</sup> <sup>1</sup>The change breaks (or has the potential to break) existing functionality and should be merged into the `breaking` branch ## Checklist: <!-- Please select all items that apply either now or after creating the pull request. --> - [x] I am familiar with the [Development Guidelines](https://github.com/glotzerlab/parsnip/blob/main/doc/source/development.rst) - [x] The changes introduced by this pull request are covered by existing or newly introduced tests. - [x] I have updated the [changelog](https://github.com/glotzerlab/parsnip/blob/main/ChangeLog.rst) and added my name to the [credits](https://github.com/glotzerlab/parsnip/blob/main/doc/source/credits.rst).
Release 0.3.0 (#47) ## Description ### Added - Additional testpath flag in conftest - Symbolic parsing mode for ``build_unit_cell`` ### Changed - ``build_unit_cell`` has a symbolic computation mode that allows for more accurate construction of unit cells. ### Fixed - Accessing data pairs with ``get_from_pairs`` or ``__getitem__`` now allows for case-insensitive searches - Quote-delimited strings containing the delimiting character are now parsed properly - ``build_unit_cell`` now rounds coordinates before wrapping into the box, fixing edge cases where boundary atoms were not properly deduplicated ## Types of Changes <!-- Please select all items that apply, either now or after creating the pull request: --> - [ ] Documentation update - [x] Bug fix - [x] New feature - [ ] Breaking change<sup>1</sup> <sup>1</sup>The change breaks (or has the potential to break) existing functionality and should be merged into the `breaking` branch
Release 0.2.1 (#40) * Add bump-my-version * Remove requirements-3.6.txt * Update doc requirements * Disable testing on py3.7 Several CVEs were found for versions of packages required by python 3.7 testing. While the package will continue to work on that version, I have disabled the CI in order to avoid any future issues with security vulnerabilities.