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Fix bug in isomerization mode that doesn't allow giving the exact atom number #21

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merged 2 commits into from
Sep 2, 2024
Merged

Fix bug in isomerization mode that doesn't allow giving the exact atom number #21

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ec6c541
fix wrong range check for isomerization mode and number of atoms
marcelmbn Sep 1, 2024
626fe35
Merge branch 'main' into fix/isomerization_num_atoms
marcelmbn Sep 2, 2024
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2 changes: 1 addition & 1 deletion src/mindlessgen/molecules/generate_molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,7 @@ def generate_atom_list(cfg: GenerateConfig, verbosity: int = 1) -> np.ndarray:
sum_fixed_atoms = np.sum(
[cfg.element_composition.get(i, (0, 0))[0] for i in cfg.element_composition]
)
if cfg.min_num_atoms < sum_fixed_atoms < cfg.max_num_atoms:
if cfg.min_num_atoms <= sum_fixed_atoms <= cfg.max_num_atoms:
# If the fixed composition is within the defined limits,
# set the number of atoms for the fixed composition
for elem, count_range in cfg.element_composition.items():
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