From 6c826b0bd98a8e6aeb8e48751f9191ce11c7bc98 Mon Sep 17 00:00:00 2001
From: rlaplaza <laplazasolanas@gmail.com>
Date: Fri, 24 May 2024 15:17:05 +0200
Subject: [PATCH] New reader

---
 navicat_marc/helpers.py  | 2 +-
 navicat_marc/molecule.py | 8 ++++++++
 pyproject.toml           | 2 +-
 setup.py                 | 2 +-
 4 files changed, 11 insertions(+), 3 deletions(-)

diff --git a/navicat_marc/helpers.py b/navicat_marc/helpers.py
index 1129513..608b105 100755
--- a/navicat_marc/helpers.py
+++ b/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",
diff --git a/navicat_marc/molecule.py b/navicat_marc/molecule.py
index 838b834..0bf97f3 100755
--- 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()
diff --git a/pyproject.toml b/pyproject.toml
index 822f53e..d640c15 100644
--- a/pyproject.toml
+++ b/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="rlaplaza@duck.com" },
 ]
diff --git a/setup.py b/setup.py
index 57b6a1e..167b61f 100755
--- a/setup.py
+++ b/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",