Fix some Kpoints generated using wrong mesh types

[matthewkuner]

Addresses #3220. Also adds a lot of tests to (hopefully) make sure nothing like this happens again.

[matthewkuner]

@janosh seems like the tests that are failing are unrelated? Not 100% sure. If they are indeed unrelated, this should be ready for merging

[janosh]

Tests were fine on master. Looks like something you changed turned magmons from tuple to list. I pushed a fix.

self._cell
>>> (((...), (...), (...)), ((...),), (1,), ([...],))

pymatgen/pymatgen/symmetry/analyzer.py

Lines 103 to 118 in c335e43

	if len(magmoms) > 0:
	self._cell: tuple[Any, ...] = (
	tuple(map(tuple, structure.lattice.matrix.tolist())),
	tuple(map(tuple, structure.frac_coords.tolist())),
	tuple(zs),
	tuple(map(tuple, magmoms)),
	)
	else: # if no magmoms given do not add to cell
	self._cell = (
	tuple(map(tuple, structure.lattice.matrix.tolist())),
	tuple(map(tuple, structure.frac_coords.tolist())),
	tuple(zs),
	)
	self._space_group_data = _get_symmetry_dataset(self._cell, symprec, angle_tolerance)

[matthewkuner]

@janosh This could possibly be discovering some other issue with the magmoms, because I don't think a single line from my new code has anything to do with magmoms? ¯_(ツ)_/¯ unsure

[janosh]

Not sure either why this is surfacing now. I think this is good to go except for one thing. Do we need to add 3 new POSCAR files? How about you pick some of 31 that we already have:

from collections import defaultdict
from glob import glob

from pymatgen.io.vasp.inputs import Poscar
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.util.testing import TEST_FILES_DIR

# glob all POSCARs in test files dir and count their crystal types
crys_sys_counts = defaultdict(int)
test_potcars = [*glob(f"{TEST_FILES_DIR}/*POSCAR*"), *glob(f"{TEST_FILES_DIR}/**/*POSCAR*")]
print(f"{len(test_potcars)=}")

for filepath in test_potcars:
    try:
        poscar = Poscar.from_file(filepath)
        crys_sys = SpacegroupAnalyzer(poscar.structure).get_crystal_system()
        crys_sys_counts[crys_sys] += 1
    except Exception:
        pass

crys_sys_counts = {'cubic': 15, 'trigonal': 3, 'hexagonal': 3, 'monoclinic': 3, 'orthorhombic': 2, 'triclinic': 2}

[codecov-commenter]

Codecov Report

Patch coverage: 66.66% and project coverage change: -0.57% ⚠️

Comparison is base (ccc1831) 74.65% compared to head (2bf1d96) 74.08%.

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #3245      +/-   ##
==========================================
- Coverage   74.65%   74.08%   -0.57%     
==========================================
  Files         230      230              
  Lines       69384    69386       +2     
  Branches    16154    16155       +1     
==========================================
- Hits        51799    51408     -391     
- Misses      14513    14941     +428     
+ Partials     3072     3037      -35     

Files Changed	Coverage Δ
pymatgen/analysis/chemenv/utils/scripts_utils.py	10.61% <0.00%> (ø)
pymatgen/symmetry/analyzer.py	87.89% <ø> (ø)
pymatgen/io/vasp/inputs.py	87.14% <100.00%> (+0.33%)	⬆️

... and 6 files with indirect coverage changes

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