IPKM/mdevaluate
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Added type hints for return values

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This commit is contained in:
Sebastian Kloth 2023-12-26 11:04:17 +01:00
parent f48e037936
commit fd60cae3b8
1 changed files with 2 additions and 2 deletions
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4
src/mdevaluate/__init__.py
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@ -25,7 +25,7 @@ def open(
index_file: Optional[str] = None, index_file: Optional[str] = None,
charges: Optional[list[float]] = None, charges: Optional[list[float]] = None,
masses: Optional[list[float]] = None, masses: Optional[list[float]] = None,
): ) -> coordinates.Coordinates:
""" """
Open a simulation from a directory. Open a simulation from a directory.
@ -101,7 +101,7 @@ def open(
return coords return coords
def open_energy(file: str): def open_energy(file: str) -> pd.DataFrame:
"""Reads a gromacs energy file and output the data in a pandas DataFrame. """Reads a gromacs energy file and output the data in a pandas DataFrame.
Args: Args:
file: Filename of the energy file file: Filename of the energy file