diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py index 0497295..ed5ea5a 100755 --- a/resultsFile/Modules/gamessFile.py +++ b/resultsFile/Modules/gamessFile.py @@ -38,7 +38,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\ "Ne_pot_energies", "pot_energies", \ "kin_energies", "virials", "point_group", "num_elec", \ "charge", "multiplicity","nuclear_energy","dipole","geometry",\ - "basis","mo_sets","mo_types","mulliken_mo","mulliken_ao",\ + "basis","pseudo", "mo_sets","mo_types","mulliken_mo","mulliken_ao",\ "mulliken_atom","lowdin_ao", "mulliken_atom","lowdin_atom",\ "two_e_int_ao", "determinants", "num_alpha", "num_beta",\ "closed_mos", "active_mos", "virtual_mos", \ @@ -1348,7 +1348,6 @@ class gamessFile(resultsFile): pass return self._num_states - def get_pseudo(self): if self._pseudo is None: try: diff --git a/resultsFile/resultsFile.py b/resultsFile/resultsFile.py index bcee623..6dbabf4 100755 --- a/resultsFile/resultsFile.py +++ b/resultsFile/resultsFile.py @@ -69,18 +69,18 @@ local_vars = [ \ ( 'quadrupole' , "Quadrupole moment"), ( 'num_states' , "Number of electronic states"), # Geometry properties - ( 'point_group' , "Symmetry used."), - ( 'geometry' , "Atom types and coordinates."), - ( 'symmetries' , "Irreducible representations"), - ( 'num_elec' , "Number of electrons."), - ( 'num_alpha' , "Number of Alpha electrons."), - ( 'num_beta' , "Number of Beta electrons."), - ( 'charge' , "Charge of the system."), - ( 'multiplicity' , "Spin multiplicity of the system."), - ( 'nuclear_energy', "Repulsion of the nuclei."), + ( 'point_group' , "Symmetry used."), + ( 'geometry' , "Atom types and coordinates."), + ( 'symmetries' , "Irreducible representations"), + ( 'num_elec' , "Number of electrons."), + ( 'num_alpha' , "Number of Alpha electrons."), + ( 'num_beta' , "Number of Beta electrons."), + ( 'charge' , "Charge of the system."), + ( 'multiplicity' , "Spin multiplicity of the system."), + ( 'nuclear_energy ', "Repulsion of the nuclei."), ( 'gradient_energy', "Gradient of the Energy wrt nucl coord."), # Basis set - ( 'basis' , "Basis set definition"), + ( 'basis' , "Basis set definition"), ( 'uncontracted_basis', "Uncontracted Basis set"), # Pseudopotentials ( 'pseudo' , "Pseudopotential data"),