From ec791ece8bc742f754660a478fd9eb5b824b7239 Mon Sep 17 00:00:00 2001 From: Sebastian Kloth Date: Sat, 16 Sep 2023 13:40:02 +0200 Subject: [PATCH] Changed energy file reader to output a DataFrame --- mdevaluate/__init__.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/mdevaluate/__init__.py b/mdevaluate/__init__.py index 238fa2f..5ad1383 100644 --- a/mdevaluate/__init__.py +++ b/mdevaluate/__init__.py @@ -1,6 +1,8 @@ import os from glob import glob +import pandas as pd + from . import atoms from . import coordinates from . import correlation @@ -99,4 +101,4 @@ def open_energy(file): Args: file: Filename of the energy file """ - return reader.energy_reader(file) + return pd.DataFrame(reader.energy_reader(file).data_dict)