diff --git a/README.md b/README.md index 94c88c7..c190f6a 100644 --- 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 index a6e3e01..2b62eec 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()