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Remove unused kwarg
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Andrew-S-Rosen committed Apr 8, 2023
1 parent 46d37af commit f81b8b5
Showing 1 changed file with 1 addition and 8 deletions.
9 changes: 1 addition & 8 deletions src/atomate2/common/schemas/cclib.py
Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,6 @@ def from_logfile(
dir_name: Union[str, Path],
logfile_extensions: Union[str, List[str]],
store_trajectory: bool = False,
store_input_orientation: bool = False,
additional_fields: Dict[str, Any] = None,
analysis: Union[str, List[str]] = None,
proatom_dir: Union[Path, str] = None,
Expand All @@ -91,11 +90,6 @@ def from_logfile(
store_trajectory
Whether to store the molecule objects along the course of the relaxation
trajectory.
store_input_orientation
Whether to store the molecule object as specified in the input file. Note
that the initial molecule object is already stored, but it may be
re-oriented compared to the input file if the code reorients the input
geometry.
additional_fields
Dictionary of additional fields to add to TaskDocument.
analysis
Expand Down Expand Up @@ -165,8 +159,7 @@ def from_logfile(
# the input if it is XYZ-formatted though since the Molecule object
# does not support internal coordinates or Gaussian Z-matrix.
if (
store_input_orientation
and cclib_obj.metadata.get("coord_type", None) == "xyz"
cclib_obj.metadata.get("coord_type", None) == "xyz"
and cclib_obj.metadata.get("coords", None) is not None
):
input_species = [Element(e) for e in cclib_obj.metadata["coords"][:, 0]]
Expand Down

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