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Add gdb format molecule reading #291

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Add gdb format molecule reading #291

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98e21e7
add gdb parsing
loriab Jun 11, 2022
03a1380
format and changelog
loriab Jun 11, 2022
a72c726
allow gdb to work through Molecule
loriab Jun 12, 2022
508817f
more gdb and error tests
loriab Jun 13, 2022
829dd44
format
loriab Jun 13, 2022
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allow gdb to work through Molecule
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@loriab
loriab committed Jun 12, 2022
commit a72c726446d3605b0fa6a3121e6a458173f42d72
4 changes: 2 additions & 2 deletions qcelemental/models/molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -870,7 +870,7 @@ def from_data(
else:
raise TypeError("Input type not understood, please supply the 'dtype' kwarg.")

if dtype in ["string", "psi4", "xyz", "xyz+"]:
if dtype in ["string", "psi4", "xyz", "xyz+", "gdb"]:
mol_dict = from_string(data, dtype if dtype != "string" else None)
assert isinstance(mol_dict, dict)
input_dict = to_schema(mol_dict["qm"], dtype=2, np_out=True)
Expand Down Expand Up @@ -946,7 +946,7 @@ def from_file(cls, filename: str, dtype: Optional[str] = None, *, orient: bool =
dtype = "string"

# Raw string type, read and pass through
if dtype in ["string", "xyz", "xyz+", "psi4"]:
if dtype in ["string", "xyz", "xyz+", "psi4", "gdb"]:
with open(filename, "r") as infile:
data = infile.read()
elif dtype == "numpy":
Expand Down