diff --git a/common/python/nomadcore/md_data_access/MDDataAccess.py b/common/python/nomadcore/md_data_access/MDDataAccess.py index f1313473addee599613f9fa85f7cbc456659521e..6b2254df9eff7f5958394fca4bc35093fba91b73 100644 --- a/common/python/nomadcore/md_data_access/MDDataAccess.py +++ b/common/python/nomadcore/md_data_access/MDDataAccess.py @@ -1710,11 +1710,13 @@ class MDDataAccess(object): self.trajplugin = molfile_traj self.natoms = numatoms else: + molfile_traj = None if numatoms is not None: if numatoms > 0: molfile_traj = pym.OpenMolfile(chkfile, file_format=filetrajformat, natoms=numatoms, silent=False) - if molfile_traj.trajectory is not None: - trajhandler_check = molfile_traj + if molfile_traj is not None: + if molfile_traj.trajectory is not None: + trajhandler_check = molfile_traj if trajhandler_check: trajhandler = None trajhandler = self.pymolfile_iread(trajhandler_check) @@ -2786,10 +2788,12 @@ class MDDataAccess(object): return n_atoms def set_nsteps(self): + if "pymolfile" in self.trajcode: + return len(self.trajhandler.nsteps) if "mdtraj" in self.trajcode: return len(self.trajhandler.trajectory) if "mdanalysis" in self.trajcode: - return len(self.trajhandler.trajectory) + return len(self.trajhandler.n_steps) if "ase" in self.trajcode: return len(self.trajhandler.trajectory)