diff --git a/common/python/nomadcore/md_data_access/MDDataAccess.py b/common/python/nomadcore/md_data_access/MDDataAccess.py index 53ef437740078cabd265267717de1d8c1a3d1170..1ae94c5eb3126d33e3a8940567c2f38ad67fdcd4 100644 --- a/common/python/nomadcore/md_data_access/MDDataAccess.py +++ b/common/python/nomadcore/md_data_access/MDDataAccess.py @@ -3384,7 +3384,7 @@ class MDDataAccess(object): """ return self.trajhandler.cell_lengths - def load_pymolfile_topology(self, file_format): + def load_pymolfile_topology(self, file_format=None): """ function to call pymolfile topology reader Returns @@ -3394,7 +3394,10 @@ class MDDataAccess(object): topology = None universe = None - fileformat = re.sub('[.]', '', file_format) + if file_format: + fileformat = re.sub('[.]', '', file_format) + else: + fileformat = file_format if self.topofile: try: molfile_topo = pym.OpenMolfile(self.topofile, file_format=fileformat)