Tags: glotzerlab/parsnip
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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.