Small fix in energy readout

lcmd-epfl · Oct 31, 2024 · 12e93ff · 12e93ff
1 parent 7abdc84
commit 12e93ff
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Showing 4 changed files with 4 additions and 4 deletions.
diff --git a/navicat_marc/helpers.py b/navicat_marc/helpers.py
@@ -105,7 +105,7 @@ def molecules_from_file(filename, scale_factor=1.10, noh=True):
 def processargs(arguments):
     input_list = sys.argv
     input_str = " ".join(input_list)
-    version_str = "0.2.2"
+    version_str = "0.2.3"
     mbuilder = argparse.ArgumentParser(
         prog="navicat_marc",
         description="Analyse conformer ensembles to find the most representative structures.",

diff --git a/navicat_marc/molecule.py b/navicat_marc/molecule.py
@@ -507,7 +507,7 @@ def from_file(self, filename, noh=True):
                 energy = None
         if "Energy:" in title and energy is None:
             try:
-                etitle = title.split(":")[1].split(" ")[1].rstrip()
+                etitle = title.split(":")[1].strip()
                 energy = float(etitle)  # * ha_to_kcalmol
             except ValueError:
                 energy = None

diff --git a/pyproject.toml b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "navicat_marc"
-version = "0.2.2"
+version = "0.2.3"
 authors = [
   { name="R. Laplaza", email="[email protected]" },
 ]

diff --git a/setup.py b/setup.py
@@ -12,7 +12,7 @@
 setup(
     name="marc",
     packages=["navicat_marc"],
-    version="0.2.2",
+    version="0.2.3",
     description="Modular Analysis of Representative Conformers",
     long_description=long_description,
     long_description_content_type="text/markdown",