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Changed energy file reader to output a DataFrame

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This commit is contained in:
Sebastian Kloth 2023-09-16 13:40:02 +02:00
parent 69715fd2a7
commit ec791ece8b
1 changed files with 3 additions and 1 deletions
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4
mdevaluate/__init__.py
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@ -1,6 +1,8 @@
import os import os
from glob import glob from glob import glob
import pandas as pd
from . import atoms from . import atoms
from . import coordinates from . import coordinates
from . import correlation from . import correlation
@ -99,4 +101,4 @@ def open_energy(file):
Args: Args:
file: Filename of the energy file file: Filename of the energy file
""" """
return reader.energy_reader(file) return pd.DataFrame(reader.energy_reader(file).data_dict)