Clean up test files: VASP inputs

[DanielYang59]

Clean up test files: VASP inputs

The second episode of cleaning up test files: VASP inputs, relocate VASP input files to a dedicated dir (vasp/inputs), following #3653.

TODOs

• Relocate INCAR: 2ebe592
• Relocate KPOINTS: c11758a
• Relocate POSCAR: 00f1beb
• Relocate POTCAR: 090f847
• Relocate some feff test files: 831c643
• Final clean up

[DanielYang59]

Meanwhile I noticed some input files are compressed for example:

pymatgen/tests/io/lobster/test_inputs.py

Lines 1653 to 1661 in 8c5829b

	def test_standard_with_energy_range_from_vasprun(self):
	# test standard_with_energy_range_from_vasprun
	lobsterin_comp = Lobsterin.standard_calculations_from_vasp_files(
	f"{TEST_FILES_DIR}/POSCAR.C2.gz",
	f"{TEST_FILES_DIR}/INCAR.C2.gz",
	f"{TEST_FILES_DIR}/POTCAR.C2.gz",
	f"{VASP_OUT_DIR}/vasprun.C2.xml.gz",
	option="standard_with_energy_range_from_vasprun",
	)

I didn't see much point in compressing these small and "human-oriented" inputs files (INCAR/POSCAR/KPOINTS) so I might save them decompressed.

[DanielYang59]

Should be good for review now @janosh. Thanks a ton for your time and let me know if you want any more changes.

[janosh]

thanks, great work as usual! 👍

[DanielYang59]

Thanks for reviewing @janosh . Meanwhile I might need some of your advice on the third episode, where I plan to collect all those randomly scattered VASP directories in test files together. As such it seems we would have two options:

1. Lay all directories side by side with inputs and outputs:

vasp
├── inputs
├── outputs
├── vasp_dir_0
└── vasp_dir_1

This could prevent the test directory being too deeply nested, but would potentially bury the important inputs and outputs if there are too many.

2. Otherwise we could have another directory (I would need a better name than vasp_project):

vasp
├── inputs
├── outputs
└── vasp_project
    ├── vasp_dir_0
    └── vasp_dir_1

I would personally prefer the 2nd. What do you think?

[janosh]

i think both options are fine. if we go with option 2, fixtures is one possible name for vasp_project as it's commonly used for directories with reference files so will be easily understood by many people. it's a slight misuse though as basically then the whole tests/files dir could be called tests/fixtures instead