diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 9429a2c17e2e8a8a5e94c62379a7cf560a1eb572..90f175867edfffaec022cc0b576dd3632c729647 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -39,9 +39,9 @@ class OrcaContext(object): self.initialize_values() def onClose_x_orca_atom_positions(self, backend, gIndex, value): - x = value["x_orca_atom_positions_x"] - y = value["x_orca_atom_positions_y"] - z = value["x_orca_atom_positions_z"] + x = value["x_orca_atom_positions_x__angstrom"] + y = value["x_orca_atom_positions_y__angstrom"] + z = value["x_orca_atom_positions_z__angstrom"] pos = np.zeros((len(x),3), dtype=float) pos[:,0] = x pos[:,1] = y @@ -50,9 +50,9 @@ class OrcaContext(object): backend.addValue("atom_labels", value["x_orca_atom_labels"]) def onClose_x_orca_final_geometry(self, backend, gIndex, value): - x = value["x_orca_atom_positions_x_geo_opt"] - y = value["x_orca_atom_positions_y_geo_opt"] - z = value["x_orca_atom_positions_z_geo_opt"] + x = value["x_orca_atom_positions_x_geo_opt__angstrom"] + y = value["x_orca_atom_positions_y_geo_opt__angstrom"] + z = value["x_orca_atom_positions_z_geo_opt__angstrom"] pos = np.zeros((len(x),3), dtype=float) pos[:,0] = x pos[:,1] = y @@ -142,7 +142,7 @@ def buildSinglePointSubMatchers(): startReStr = r"CARTESIAN COORDINATES \(ANGSTROEM\)\s*", sections = ["section_system", "x_orca_atom_positions"], subMatchers = [ - SM(r"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z>[-+0-9.]+)", repeats = True) + SM(r"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z__angstrom>[-+0-9.]+)", repeats = True) ] ), # Get basis set information: @@ -206,7 +206,7 @@ def buildSinglePointSubMatchers(): # A - For HF methods: SM(r"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_hf_method>[-+0-9a-zA-Z()]+)"), # B - For DFT methods: - SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<x_orca_dft_method>[a-zA-Z()]+)"), + SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<XC_functional_name>[a-zA-Z()]+)"), SM(r"\s+Exchange Functional\s+Exchange\s+\.\.\.\s+(?P<x_orca_exchange_functional>[a-zA-Z0-9]+)"), SM(r"\s+X-Alpha parameter\s+XAlpha\s+\.\.\.\s+(?P<x_orca_xalpha_param>[-+0-9.eEdD]+)"), SM(r"\s+Becke's b parameter\s+XBeta\s+\.\.\.\s+(?P<x_orca_beckes_beta_param>[-+0-9.eEdD]+)"), @@ -381,7 +381,7 @@ def buildGeoOptMatcher(): startReStr = r"\s*\*\*\*\s*THE OPTIMIZATION HAS CONVERGED\s*\*\*\*\s*", sections = ["x_orca_final_geometry"], subMatchers = [ - SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)", repeats = True) + SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt__angstrom>[-+0-9.]+)", repeats = True) ] ), # *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***