Clean up test files: dedicated VASP directories, xyz, mcif, cssr, exciting, wannier90

[DanielYang59]

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

• Relocate dedicated VASP directories
• Compress some hidden VASP outputs
• Group some files: xyz, mcif, cssr, exciting, wannier90

[janosh]

UPDATE: already created a dedicated dir for borg.

great! i would also have gone with this approach 👍

[janosh]

really nice to bring the repo size down by compressing more test files! thanks @DanielYang59 👍

[DanielYang59]

really nice to bring the repo size down by compressing more test files!

Thanks for reviewing. Didn't compress much files 😃 just grouped different types to tidy up the test files.

[janosh]

quarter million lines gone. i call that a win 😄

[DanielYang59]

quarter million lines gone.

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

	def test_assimilate(self):
	entry = self.drone.assimilate(TEST_FILES_DIR)
	for param in ("hubbards", "is_hubbard", "potcar_spec", "run_type"):
	assert param in entry.parameters
	assert entry.data["efermi"] == approx(-6.62148548)
	assert entry.reduced_formula == "Xe"
	assert entry.energy == approx(0.5559329)

Because:

• No comment nor explicit declaration of test file name.
• A ton of possible target vasprun.xml files exist in directory and don't know which is the target file.
• Result hard coded.

Can you please encourage developers to add a comment or declare explicitly in the future if anyone is adding test files? Thanks a ton 😃 .

[janosh]

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 pymatgen co-maintainer but i'm glad you refactored to clarify the test ↔ test-file association here