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Rosa Bulo (REB) SCMSUITE-- SO107: Bugfix. Could only read single forc… #410

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Merged
rebadam merged 3 commits into from
Jun 24, 2026
Merged

Rosa Bulo (REB) SCMSUITE-- SO107: Bugfix. Could only read single forc… #410

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6f969c3
Rosa Bulo (REB) SCMSUITE-- SO107: Bugfix. Could only read single forc…
rebadam Jun 23, 2026
1e5be94
Rosa Bulo (REB) SCMSUITE-- SO107: Changed comment
rebadam Jun 24, 2026
7822a4c
Mypy fixes
dormrod Jun 24, 2026
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2 changes: 1 addition & 1 deletion src/scm/plams/interfaces/adfsuite/ams.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1215,7 +1215,7 @@ def get_polarizability(self, engine: Optional[str] = None) -> np.ndarray:
[p_components[3], p_components[4], p_components[5]],
]
)
elif p_components.shape == (3, 3):
elif p_components.shape == (3, 3): # type: ignore[comparison-overlap]
polarizability_matrix = p_components
else:
raise ValueError(
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2 changes: 1 addition & 1 deletion src/scm/plams/interfaces/adfsuite/crs.py
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Expand Up @@ -267,7 +267,7 @@ def get_structure_energy(self, as_df: bool = False) -> Tuple[Optional[Dict], Opt
dict_species["NumRepMonmer"] = NumRepMonmer
dict_species["NumStrucPerComp"] = NumStrucPerComp

if np.sum(Assoc) > 0:
if np.sum(Assoc) > 0: # type: ignore[arg-type]
Assoc_s_idx = self.readkf(section, "Assoc_s_idx")
ReqCompIdxAssoc = self.readkf(section, "ReqCompIdxAssoc")
NumReqCompAssoc = self.readkf(section, "NumReqCompAssoc")
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16 changes: 10 additions & 6 deletions src/scm/plams/interfaces/adfsuite/forcefieldparams.py
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Expand Up @@ -152,7 +152,7 @@ def __add__(self, other: "ForceFieldPatch") -> "ForceFieldPatch":

return ret

def read_from_kf(self, kf: "KFFile") -> None:
def read_from_kf(self, kf: "KFFile", ipatch: int = 0) -> None:
"""
Read patch infor from kf
"""
Expand All @@ -161,7 +161,7 @@ def read_from_kf(self, kf: "KFFile") -> None:
npatches = kf.read_int("AMSResults", "Config.nPatches")
patch = ForceFieldPatch()
if npatches > 0:
patchtext = kf.read_string("AMSResults", "Config.FFPatch(1)")
patchtext = kf.read_string("AMSResults", f"Config.FFPatch({ipatch + 1})")
patch += ForceFieldPatch(patchtext)

for key in vars(patch):
Expand Down Expand Up @@ -297,9 +297,13 @@ def forcefield_params_from_kf(kf: "KFFile") -> Tuple[List[float], List[str], Opt
indices = kf.read_ints("AMSResults", "AtomTyping.atomIndexToType")
types = [alltypes[i - 1] for i in indices]

# Read the force field patch
patch = ForceFieldPatch()
patch.read_from_kf(kf)
if len(patch) == 0:
# Read the force field patches
npatches = kf.read_int("AMSResults", "Config.nPatches")
if npatches == 0:
return charges, types, None
patch = ForceFieldPatch()
for i in range(npatches):
p = ForceFieldPatch()
p.read_from_kf(kf, i)
patch += p
return charges, types, patch
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