Clean up test files: dedicated VASP directories, xyz, mcif, cssr, exciting, wannier90
#3681
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This reverts commit 61d6cd3.
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great! i would also have gone with this approach 👍 |
janosh
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really nice to bring the repo size down by compressing more test files! thanks @DanielYang59 👍
Thanks for reviewing. Didn't compress much files 😃 just grouped different types to tidy up the test files. |
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quarter million lines gone. i call that a win 😄 |
Yes I indeed removed some unused test directories. Tried my best to search globally for their names and at least confirmed they're not explicitly called. Also committed all removals individually in case any need to be recovered. With this said, I'm not sure what is the best practice, but I think it's better to explicitly declare file name in unit tests wherever possible? Or if this is not possible, at least put a comment about the target directory/file. For example this gave me quite a painful time: pymatgen/tests/apps/borg/test_hive.py Lines 27 to 33 in d07164f Because:
Can you please encourage developers to add a comment or declare explicitly in the future if anyone is adding test files? Thanks a ton 😃 . |
of course! this test predates my becoming a |
* track test files * clean up test code * some `sourcery` fixes * remove debug files * legacy fix for #3681 * `sourcery` fixes (no functional change) * (WIP) add type annotations for Slab * WIP-add more type annotations * fix hkl_transformation types plus some mypy errors * remove tolist() and replace import Self * revert renaming get_d * fix private func naming * fix _is_already_analyzed * tweak docstring * adjust method order in Slab class * docstring and format tweaks * docstring tweaks * docstring tweaks * fix arg name specie * use species over specie * clean up symmetrically_remove_atoms * ignore override mypy error in Slab * fix merge conflicts * pre-commit auto-fixes * make docstring more concise and fix mypy error * organise __init__ * pre-commit auto-fixes * NOTE: rename `get_slab` to `_get_slab` * pre-commit auto-fixes * revert renaming of get_slab to _get_slab * docstring tweak * further clean up and fix test * ruff fix * fix unit test for Slab.as_dict * add list to np.ndarray convert in slab.from_dict * move private methods to where its used * finish tweaking comments in get_slab method * relocate method to where its used * some mypy fixes * make comment and docstring more concise * add comments for calculate_possible_shifts * add TODO and DEBUG tags * remove DEBUG tags * add TODO tag and docstring for get_z_ranges * add comments for get_slabs method * clarify second matching * mypy fixes * rename a var * clean up `move_to_other_side` method * finish cleaning up `repair_broken_bonds` * revise docstring * clarify comments for `nonstoichiometric_symmetrized_slab` * replace `point` with `site` * clean up `get_d` * docstring tweaks * clean up init for ReconstructionGenerator * finish cleaning `ReconstructionGenerator` * more comment tweaks * tweak module docstring * rename private `is_already_analyzed` to `is_in_miller_family` * put `generate_all_slabs` closer to `SlabGenerator` * move `get_slab_regions` and `center_slab` closer to `Slab` * finish cleaning up `surface` * add another tag * fix typos * refactor ReconstructionGenerator.get_unreconstructed_slabs * CONSTANT_CASE module-scoped reconstructions_archive --------- Co-authored-by: Janosh Riebesell <[email protected]>
Clean up test files: dedicated VASP directories
The third (hopefully the last) episode of cleaning up VASP test files: relocate dedicated VASP directories to
vasp/fixtures, following #3653 and #3674.Tasks