diff --git a/common/python/nomadcore/md_data_access/MDDataAccess.py b/common/python/nomadcore/md_data_access/MDDataAccess.py index 1ae94c5eb3126d33e3a8940567c2f38ad67fdcd4..4e14ba8f6e965216e02233974a21827de145b96f 100644 --- a/common/python/nomadcore/md_data_access/MDDataAccess.py +++ b/common/python/nomadcore/md_data_access/MDDataAccess.py @@ -4030,7 +4030,7 @@ class MDDataAccess(object): loader = mdt_FormatRegistry.loaders[trajformat] except KeyError: return - t = loader(filename) + t = loader(trajfile) for i in range(0, len(t), chunk): positions = t[i:i+chunk] for pos in positions: @@ -4188,7 +4188,7 @@ class MDDataAccess(object): trajformat = self.trajectoryFileHandler(filename, fileformatlist, interfacelist) if 'thermostats' in parser_ui.fileDict[fileItem].infoPurpose: thermoformat = self.thermoFileHandler(filename, fileformatlist, interfacelist) - if self.topohandler is not None: + if self.topohandler is not None and self.topocode is not None: parser_ui.topology = self.set_TopologyData() if self.inputpositions is not None: parser_ui.inputcoords = self.set_InputData() @@ -4231,7 +4231,7 @@ class MDDataAccess(object): self.load_topology() if self.topohandler is not None: break - if self.topohandler is not None: + if self.topohandler is not None and self.topocode is not None: parser_ui.topology = self.set_TopologyData() def initializeTrajectoryFileHandlers(self, parser_ui):