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fix: reject impossible CALYPSO atom choices #382

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fix: reject impossible CALYPSO atom choices #382

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2 changes: 1 addition & 1 deletion dpgen2/exploration/task/caly_task_group.py
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Original file line number Diff line number Diff line change
Expand Up @@ -122,7 +122,7 @@ def set_params(
for temp in name_of_atoms[1:]:
overlap = overlap & set(temp)

if any(map(lambda s: (set(s) - overlap) == 0, name_of_atoms)):
if any(not (set(atom_choices) - overlap) for atom_choices in name_of_atoms):
raise ValueError(
f"Any sub-list should not equal with intersection, e.g. [[A,B,C], [B,C], [C]] is not allowed."
)
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12 changes: 12 additions & 0 deletions tests/exploration/test_make_task_group_from_config.py
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Original file line number Diff line number Diff line change
Expand Up @@ -126,3 +126,15 @@ def test_make_caly_input(self):
def test_caly_task_group(self):
tgroup = make_calypso_task_group_from_config(self.config)
self.assertTrue(isinstance(tgroup, CalyTaskGroup))

def test_rejects_impossible_random_atom_choices(self):
"""Fail before random selection when unique choices are impossible."""
config = {
"name_of_atoms": [["Li"], ["Li"]],
"numb_of_atoms": [10, 10],
"numb_of_species": 2,
"distance_of_ions": [[1.0, 1.0], [1.0, 1.0]],
}

with self.assertRaisesRegex(ValueError, "intersection"):
make_calypso_task_group_from_config(config)