v0.5.0

v0.5.0 (2025-07-01)

🐛

• 🐛 Fix a down-casting FutureWarning when assigning Uiso (410d5d9)

✨

• ✨ New feature: set to get displacement_get_cartesian_eigenvalues (5607fdb)

Other

• 🔀 Merge pull request #9 from Baharis/development (1d55263)

✨ New feature: set to get displacement_get_cartesian_eigenvalues

---

Detailed Changes: v0.4.0...v0.5.0

v0.4.0

v0.4.0 (2025-06-19)

🐛

• 🐛 Explicitly assert that length of displacement selection is > 0 (d7bf38c)

• 🐛 Fix incorrect labelling when creating new U matrix (9bd7a79)

• 🐛 Remove a print remaining after debugging (ffc1992)

✨

• ✨ Correctly transform the U matrix when applying transformation with off-diagonal matrix elements (265736a)

• ✨ introduce settings.complete_uiso_from_umatrix (f18ff36)

• ✨ introduce settings.complete_umatrix_from_uiso (09f760e)

Other

• ✅ Add a file cobalt.cif for testing (6faaae9)

• ✅ Add tests for complete_uiso_from_umatrix and complete_umatrix_from_uiso settings (de820c7)

• ✅ Make atoms spherical in ferrocene2.cif test (696e727)

• ✅ Test newly-implemented u-matrix transformation (6703b9b)

• 🔀 Merge pull request #8 from Baharis/development (46e7bd2)

✨ Correctly transform the U matrix when applying transformations

---

Detailed Changes: v0.3.1...v0.4.0

v0.3.1

v0.3.1 (2025-06-18)

🐛

• 🐛 Allow reading ADPs if they are present only for some of the atoms (bf29368)

Other

• ✅ Reading from cif should work even if not all atoms are in aniso table (17ec964)

• 🔀 Merge pull request #7 from Baharis/development (f767f71)

🐛 Allow reading ADPs if they are present only for some of the atoms

---

Detailed Changes: v0.3.0...v0.3.1

v0.3.0

v0.3.0 (2025-06-12)

🐛

• 🐛 Fix changed hikari interface SymmOp became Operation in v 0.3.2 (152d0ee)

📝

• 📝 Add short README documentation for newly-added coordinates and displacement (d3d3a66)

✨

• ✨ Add instruction coordinates which yields selection's fractional coords (a476ce5)

• ✨ Add instruction displacement which yields selection's Uiso and U** (1/2/3) (04624c8)

• ✨ Add simple displacement readout (does not handle symmetry transformations) (eb48098)

Other

• 👷 Set tool.semantic_release.major_on_zero to avoid accidental release of 1.0.0 (e2c4db3)

• 🧪 Add a failing test for overwritten coordinates in table to do in future (fbddce6)

• ✅ Add displacement test, modify the ferrocene1.cif to have simple Uisos (521c555)

• ✅ Fix broken test_transformed_group test which now looks only for fract (bdf4c12)

• ✅ Improve displacement test to also check for _U**, add these to ferrocene2.cif (e36f311)

• 🔀 Merge pull request #6 from Baharis/development (8b6d2a6)

✨ Add fractional coordinates and displacement parameter commands

---

Detailed Changes: v0.2.0...v0.3.0

v0.2.0

v0.2.0 (2024-10-22)

✨

• ✨ .cif files can now be loaded using glob (86866a0)

• ✨ Dihedral angles are now handled explicitly via 'dihedral' keyword/handler. (9364084)

• ✨ Add logging, used by __main__ or when add_file_handler is called (49e8a82)

• ✨ auto_write_unit_cell when reading cell, add corresponding setting (default True) (7cf85f0)

• ✨ Add option and tests to save routine history (8bd79ec)

• ✨ Routines can be now saved in a yaml file by converting Instructions back to dicts (541a328)

Other

• Merge pull request #5 from Baharis/development

✨ Improve Routine, loading, add logging, fix dihedral handling (63d0810)

• 📝 Add missing type hints (d6cfe05)

• ✅ Fix logging tests where closing file in temp dir removes it (85e04e2)

• 📝 Update docstrings (15d0ccf)

• 🚨 Fix flake8 linting issues, mostly with instructions.py (bdf203e)

• ⚰️ Remove unused process method registration decorators, main (17ae683)

• 🔥 Clean newly unused code, imports (a224000)

• ♻️ Generalize, make OOM code responsible for handling instructions (e0fa239)

v0.1.3

v0.1.3 (2024-10-16)

🐛

• 🐛 Fix: dihedral angles were always positive (a5e41f1)

Other

• 🔀 Merge pull request #4 from Baharis/signed_dihedrals

🐛 Fix: dihedral angles were always positive, add tests (fe9c262)

• 📝 Document are_(syn/anti)parallel, are_perpendicular func (ce2c5d2)

• ✅ Explicitly, separately test for + and - dihedrals (0da665c)

• ✅ Add tests for explicit syn- and anti-parallelism (12d815c)

• 💚 semantic_release: prepend version commits with 🔖 (e080063)

v0.1.2

v0.1.2 (2024-10-16)

⬇️

• ⬇️ Slightly relax dependencies (bb81fc8)

Other

• 💚 Fix-add "tool.semantic_release.commit_parser_options" config (bc9ac5a)

• Merge pull request #3 from Baharis/development

👷 Clear unused code, run all tests only on PR (7f95c3f)

• 💚 Don't specify python version in step name if variable (67b2703)

• 🎨 Fix linting issue in test_shapes.py (0670d9a)

• 👷 Run all tests only on PR, 1 otherwise (e4a69d3)

• 👷 Run all tests only on PR, 1 otherwise (cba1b20)

• 👷 Run all tests only on PR, 1 otherwise (da8af3b)

• 👷 Run all tests only on PR, 1 otherwise (753d166)

• 👷 Run all tests only on PR, 1 otherwise (f41887b)

• 👷 Run all tests only on PR, 1 otherwise (19d8e8b)

• 👷 Run all tests only on PR, 1 otherwise (6a127d2)

• 👷 Run all tests only on PR, 1 otherwise (d157b28)

• 👷 Run all tests only on PR, 1 otherwise (1d4b6ed)

• 👷 Run all tests only on PR, 1 otherwise (e1b9df6)

• 👷 Run all tests only on PR, 1 otherwise (48fe646)

• 👷 Run all tests only on PR, 1 otherwise (32067b2)

• 👷 Run all tests only on PR, 1 otherwise (b0ea81b)

• 👷 Run all tests only on PR, 1 otherwise (910ab84)

• 👷 Run all tests only on PR, 1 otherwise (a63e23e)

• 👷 Run all tests only on PR, 1 otherwise (d4ea263)

• 👷 Run all tests only on PR, 1 otherwise (851fa66)

• 👷 Run all tests only on PR, 1 otherwise (2a25d4d)

• 📝 Update example.ipynb to reflect current README.md (506b613)

• 🚚 Move CONDUCT.md to CODE_OF_CONDUCT.md (6f465f8)

• 👷 Align semantic release parser with https://gitmoji.dev/ spec (7167bf3)

• 🔥 Remove picometer_process.py superseded by __main__.py (f8e1af8)

• 🔥 Remove requirements.dev.txt superseded by poetry (b1d9a65)

• 💚 Force reinstall pip to version before 24.1 (6b75080)

• 💚 Force reinstall pip to version before 24.1 (5bd3972)

v0.1.1

v0.1.1 (2024-10-15)

Other

• 💚 Add write permissions to the GitHub CD actions (c8bd378)

• 💚 During CD, checkout with ssh-key to avoid master protection (3abee66)

• Merge branch 'development' (b82347b)

• 💚 Upgrade to actions/setup-python@v5, wrap python-version "1.10" (f644b86)

• 💚 Upgrade deprecated codecov/codecov-action@v3 to v4 (9a6bb0d)

• Merge pull request #2 from Baharis/development

💚 Switch to automatic versioning and improve documentation (10e2835)

• 🔥 Remove failed attempt at semantic versioning check in CI (b38b1be)

• Merge branch 'master' into development (7d40f77)

v0.1.0

Add continuous integration, documentation, packaging by `poetry` (#1)

* Add (modified) files suggested by `cookiecutter`, `py-pkgs-cookiecutter`

* Rename outer picometer file to avoid name conflict

* Explicitely install flake8 (might be redundant w/ poetry)

* Move requirements to `pyproject.toml` to be handled by poetry

* Adapt whitespace in `__init__`

* Run all tests for picometer

* Add sphinx and pytest-cov for coverage/documentation

* Add sphinx and pytest-cov to `pyproject.toml`

* Add sphinx dependencies

* Sphinx `autoapi_dirs` shouldn't look for picometer in scr/ directory

* `[tool.poetry.dev-dependencies]` is deprecated

* Since picometer is to be a library, don't commit `poetry.lock`

* Don't cap dependency versions: https://iscinumpy.dev/post/bound-version-constraints/

* Lock python version to <4, add jupyter to dev

* Allow picometer to work on hypothetical python 4

* Explicitely specify that docs = tests + picometer

* Rename GitHub workflow files to be more informative

* Theoretically poetry should install dev dependencies

* Install dev dependencies group w/ poetry action

* Tweak, update flake8, codecov GitHub actions

* Preemptively add some badges

* Add `CODECOV_TOKEN` to github action

* Docs: once on master, should work

* Update version release date

* Add snippet for later GitHub CD