add check for new lines on gaussian input
@@ -64,6 +64,12 @@ class GaussianDriver(BaseDriver):
def run(self, section):
cfg = section['data']
+ if cfg is None or not isinstance(cfg,str):
+ raise ACQUAChemistryError("Gaussian user supplied configuration invalid: '{}'".format(cfg))
+
+ while not cfg.endswith('\n\n'):
+ cfg += '\n'
+
logger.debug("User supplied configuration raw: '{}'".format(cfg.replace('\r', '\\r').replace('\n', '\\n')))
logger.debug('User supplied configuration\n{}'.format(cfg))
