Issue stronger warning if bader is run without the AECCARs

[janosh]

Closes #3448.

[JiQi535]

I'm quite sure that this PR is causing the "bader_analysis_from_path" method to fail for any of its usage. I'm confused how could this PR pass the tests without failing.

The problematic line is line 455 in this PR and now line 451 in the latest pymatgen. The method is now looking for CHGCAR in the "Could not find CHGCAR!" folder path...

I think the tests and this code should be corrected.

pymatgen/pymatgen/command_line/bader_caller.py

Lines 438 to 452 in 5514ff5

	def _get_filepath(filename, path=path, suffix=suffix):
	paths = glob(f"{path}/{filename}{suffix}*")
	if len(paths) == 0:
	return None
	if len(paths) > 1:
	# using reverse=True because, if multiple files are present,
	# they likely have suffixes 'static', 'relax', 'relax2', etc.
	# and this would give 'static' over 'relax2' over 'relax'
	# however, better to use 'suffix' kwarg to avoid this!
	paths.sort(reverse=True)
	warnings.warn(f"Multiple files detected, using {os.path.basename(path)}")
	return paths[0]
	chgcar_path = _get_filepath("CHGCAR", "Could not find CHGCAR!")
	chgcar = Chgcar.from_file(chgcar_path)

[janosh]

@JiQi535 you're right, thanks for reporting. the reason this wasn't caught is that the only test for bader_analysis_from_path is skipped

pymatgen/tests/command_line/test_bader_caller.py

Lines 84 to 99 in 5514ff5

	assert_allclose(val, val_from_path, atol=1e-5)
	def test_automatic_runner(self):
	pytest.skip("raises RuntimeError: bader exits with return code 24")
	summary = bader_analysis_from_path(f"{TEST_FILES_DIR}/bader")
	"""
	Reference summary dict (with bader 1.0)
	summary_ref = {
	'magmom': [4.298761, 4.221997, 4.221997, 3.816685, 4.221997, 4.298763, 0.36292,
	0.370516, 0.36292, 0.36292, 0.36292, 0.36292, 0.36292, 0.370516],
	'min_dist': [0.835789, 0.92947, 0.92947, 0.973007, 0.92947, 0.835789, 0.94067,
	0.817381, 0.94067, 0.94067, 0.94067, 0.94067, 0.94067, 0.817381],
	'vacuum_charge': 0.0,
	'vacuum_volume': 0.0,
	'atomic_volume': [9.922887, 8.175158, 8.175158, 9.265802, 8.175158, 9.923233, 12.382546,
	12.566972, 12.382546, 12.382546, 12.382546, 12.382546, 12.382546, 12.566972],