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Commit 0202f38d authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
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Check units of atomic positions

parent 6566b4d2
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parser/parser-orca/orca_parser.py
View file @ 0202f38d
...@@ -39,9 +39,9 @@ class OrcaContext(object): ...@@ -39,9 +39,9 @@ class OrcaContext(object):
self.initialize_values() self.initialize_values()
def onClose_x_orca_atom_positions(self, backend, gIndex, value): def onClose_x_orca_atom_positions(self, backend, gIndex, value):
x = value["x_orca_atom_positions_x__angstrom"] x = value["x_orca_atom_positions_x"]
y = value["x_orca_atom_positions_y__angstrom"] y = value["x_orca_atom_positions_y"]
z = value["x_orca_atom_positions_z__angstrom"] z = value["x_orca_atom_positions_z"]
pos = np.zeros((len(x),3), dtype=float) pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x pos[:,0] = x
pos[:,1] = y pos[:,1] = y
...@@ -50,9 +50,9 @@ class OrcaContext(object): ...@@ -50,9 +50,9 @@ class OrcaContext(object):
backend.addValue("atom_labels", value["x_orca_atom_labels"]) backend.addValue("atom_labels", value["x_orca_atom_labels"])
def onClose_x_orca_final_geometry(self, backend, gIndex, value): def onClose_x_orca_final_geometry(self, backend, gIndex, value):
x = value["x_orca_atom_positions_x_geo_opt__angstrom"] x = value["x_orca_atom_positions_x_geo_opt"]
y = value["x_orca_atom_positions_y_geo_opt__angstrom"] y = value["x_orca_atom_positions_y_geo_opt"]
z = value["x_orca_atom_positions_z_geo_opt__angstrom"] z = value["x_orca_atom_positions_z_geo_opt"]
pos = np.zeros((len(x),3), dtype=float) pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x pos[:,0] = x
pos[:,1] = y pos[:,1] = y
......
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