New reader

navicat_marc/helpers.py

@@ -108,7 +108,7 @@ def processargs(arguments):
         epilog="Remember to cite the marc paper or repository - \n if they have a DOI by now\n - and enjoy!",
     )
     mbuilder.add_argument(
-        "-version", "--version", action="version", version="%(prog)s 0.1.11"
+        "-version", "--version", action="version", version="%(prog)s 0.1.12"
     )
     mbuilder.add_argument(
         "-i",

navicat_marc/molecule.py

@@ -489,6 +489,14 @@ def from_file(self, filename, noh=True):
         title = f.readline().strip()
         energy = None
         posname = None
+        if "scf done:" in title and energy is None:
+            try:
+                etitle = title.replace(" ", "").split(":")[1].rstrip()
+                energy = float(etitle) * ha_to_kcalmol
+            except ValueError:
+                energy = None
+            except AttributeError:
+                energy = None
         if "energy:" in title and energy is None:
             try:
                 etitle = title.split(":")[1].split(" ")[1].rstrip()

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "navicat_marc"
-version = "0.1.11"
+version = "0.1.12"
 authors = [
   { name="R. Laplaza", email="[email protected]" },
 ]

setup.py

@@ -12,7 +12,7 @@
 setup(
     name="marc",
     packages=["navicat_marc"],
-    version="0.1.11",
+    version="0.1.12",
     description="Modular Analysis of Representative Conformers",
     long_description=long_description,
     long_description_content_type="text/markdown",