Commit 0202f38d authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Check units of atomic positions

parent 6566b4d2
......@@ -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__angstrom"]
y = value["x_orca_atom_positions_y__angstrom"]
z = value["x_orca_atom_positions_z__angstrom"]
x = value["x_orca_atom_positions_x"]
y = value["x_orca_atom_positions_y"]
z = value["x_orca_atom_positions_z"]
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__angstrom"]
y = value["x_orca_atom_positions_y_geo_opt__angstrom"]
z = value["x_orca_atom_positions_z_geo_opt__angstrom"]
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"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
......
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