Fixed merge, v2.0.0

lcmd-epfl · Jul 9, 2024 · 59fa163 · 59fa163
2 parents f8d946e + b4172a3
commit 59fa163
Show file tree

Hide file tree

Showing 2 changed files with 9 additions and 0 deletions.
diff --git a/README.md b/README.md
@@ -4,6 +4,7 @@ navicat-marc: modular Analysis of Representative Conformers
 
 ![marc logo](./images/marc_logo.png)
 [![PyPI version](https://badge.fury.io/py/navicat-marc.svg)](https://badge.fury.io/py/navicat_marc)
+[![DOI](https://zenodo.org/badge/544877792.svg)](https://zenodo.org/doi/10.5281/zenodo.12569950)
 
 ## Contents
 * [About](#about-)

diff --git a/navicat_marc/molecule.py b/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()