v0.2.0

What's Changed

Parsers

• Add epme parser by @oerc0122 in #229
• Add polarisation parser by @oerc0122 in #196
• Add basic fortran binary file parser and parse .cst_esp by @oerc0122 in #210
• Refactor magres parsing by @oerc0122 in #142
• Update .phonon parser to return all information from file by @oerc0122 in #135
• Add delocalised coordinates parsers by @oerc0122 in #153
• Simplify bands parser by @oerc0122 in #191
• Improve elastic parser by @oerc0122 in #195
• Refactor *_fmt file parsers by @oerc0122 in #148
• Add more descriptive efield labels by @oerc0122 in #231
• Improve typing in cell-param parser by @oerc0122 in #186

Utilities

• Add script for predicting generated files from cell/param info. by @oerc0122 in #217

Bug fixes

• Fix flatten_dict by @oerc0122 in #232
• Fix issues with test data extraction by @oerc0122 in #233
• Fix EOF issue. by @oerc0122 in #183
• Fix version printing, currently always prints 0.1 by @oerc0122 in #224
• Use fractions.Fraction for fractional representation parsing by @oerc0122 in #213

Maintenance

• Compile re for normalise_key by @oerc0122 in #187
• Refactor testing by @oerc0122 in #190
• Ignore if coverage report fails by @oerc0122 in #209
• Update workflows and metadata by @oerc0122 in #211
• Add colourisation to pytest output by @oerc0122 in #214
• Add vermin to CI to check python versions by @oerc0122 in #216
• Deprecate Python 3.8 and associated fixes by @oerc0122 in #221
• Add more linting by @oerc0122 in #222
• Enable extended ruff checks by @oerc0122 in #223

Full Changelog: v0.1.8...v0.2.0

v0.1.8

What's Changed

• Fix type hints by @oerc0122 in #118
• Update pylint.yml by @oerc0122 in #126
• Normalise dict keys for easier processing by @oerc0122 in #125
• Make filters a Flag Enum to allow combinations by @oerc0122 in #119
• Add TypedDicts to describe data returned from parsing methods by @oerc0122 in #124
• Major Code refactor by @oerc0122 in #116
• Fix gen_data following refactor by @oerc0122 in #134
• added functionality for reading .phonon files by @theloanerkit in #133
• Sort phonon parsing pylint to avoid other issues by @oerc0122 in #143
• Fix parsing of bands file header by @oerc0122 in #144
• Fix per-species capture in phonon dos by @oerc0122 in #145
• Rewrite get_block to return oop style block by @oerc0122 in #151
• Update readme to reflect complete state by @oerc0122 in #154
• Update test_castep_outputs.yml by @oerc0122 in #165
• Add ruff and fix initial issues by @oerc0122 in #159
• Fix annotations through Ruff by @oerc0122 in #163
• Sort imports with ruff isort by @oerc0122 in #161
• Standardise quotes with ruff by @oerc0122 in #162
• Fix returns and anonymous bools by @oerc0122 in #160
• Docstrings by @oerc0122 in #146
• Fix API doc build issue by @oerc0122 in #171
• Add comment stripping and apply when parsing cell/param files by @oerc0122 in #173
• Add autodoc typehints; enable ruff pydocstyle by @oerc0122 in #170
• Cleanup SCF debug info by @oerc0122 in #123
• Fix some miscellaneous issues breaking expectations/tests by @oerc0122 in #177
• Update readme to be more accurate and link to docs by @oerc0122 in #175
• Fix issue with MD missing step 0 and capturing memory estimate by @oerc0122 in #127
• Rename REs by @oerc0122 in #181
• Change md/geom parsing to frame function for easier use. by @oerc0122 in #176