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Describe out.
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knc6 committed Apr 18, 2024
1 parent a11d1ec commit 1381a0e
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Showing 2 changed files with 4 additions and 3 deletions.
2 changes: 1 addition & 1 deletion jarvis/core/atoms.py
Original file line number Diff line number Diff line change
Expand Up @@ -1367,7 +1367,7 @@ def get_minaral_name(self, model=""):
"""Get mineral prototype."""
mae = np.inf
feats = self.get_alignn_feats(model=model)
nm = self.get_prototype_name()
nm = self.get_mineral_prototype_name()
if nm in mineral_json_file:
for i in mineral_json_file[nm]:
maem = mean_absolute_error(i[1], feats)
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5 changes: 3 additions & 2 deletions jarvis/tests/testfiles/core/test_atoms.py
Original file line number Diff line number Diff line change
Expand Up @@ -112,14 +112,15 @@ def test_basic_atoms():
print(opt.from_optimade(opt_info))

polar = Si.check_polar
# prot = Si.get_prototype_name()
Si.props = ["a", "a"]
vac_pad = VacuumPadding(Si)
den_2d = round(vac_pad.get_effective_2d_slab().density, 2)
den_0d = round(vac_pad.get_effective_molecule().density, 2)
den_lll_red = round(Si.get_lll_reduced_structure().density, 2)
strng = Si.get_string()
scell_nat_old = Si.make_supercell_old([2, 2, 2]).num_atoms
descr = Si.describe()
#descr = Si.describe()
scell_nat = Si.make_supercell([2, 2, 2]).num_atoms
scell_nat2 = Si.make_supercell_matrix(
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
Expand Down Expand Up @@ -265,5 +266,5 @@ def test_remove_sites_by_indices():
)
assert Si2_supercell_without_two_atoms.num_atoms == 14


test_basic_atoms()
# test_remove_sites_by_indices()

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