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fix: preserve LAMMPS configuration indices #384

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fix: preserve LAMMPS configuration indices #384

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3 changes: 2 additions & 1 deletion dpgen2/exploration/task/make_task_group_from_config.py
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Original file line number Diff line number Diff line change
Expand Up @@ -635,7 +635,8 @@ def make_lmp_task_group_from_config(
):
# Work around the required conf_idx.
# May not be a good design!!!
config["conf_idx"] = [] if "conf_idx" not in config else None
config = config.copy()
config.setdefault("conf_idx", [])
config = lmp_normalize(config)
config = config_strip_confidx(config)
if config["type"] == "lmp-md":
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15 changes: 15 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 @@ -58,6 +58,21 @@ def test_npt(self):
)
self.assertTrue(isinstance(tgroup, NPTTaskGroup))

def test_npt_preserves_explicit_conf_idx(self):
"""Keep caller configuration indices intact during normalization."""
config = {
"type": "lmp-md",
"Ts": [100],
"conf_idx": [2],
}

tgroup = make_lmp_task_group_from_config(
self.numb_models, self.mass_map, config
)

self.assertTrue(isinstance(tgroup, NPTTaskGroup))
self.assertEqual(config["conf_idx"], [2])

def test_template(self):
tgroup = make_lmp_task_group_from_config(
self.numb_models, self.mass_map, self.config_template
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