Commit b5e024fe authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

meta data added

parent 41717558
......@@ -37,6 +37,52 @@ class OrcaContext(object):
# allows to reset values if the same superContext is used to parse different files
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"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
pos[:,2] = z
backend.addArrayValue("atom_positions", pos)
backend.addValue("atom_labels", value["x_orca_atom_labels"])
def onClose_x_orca_XC_functional(self, backend, gIndex, value):
x = value["orca_x_dft_method"]
backend.addValue("XC_functional_name", x)
def onClose_x_total_energy(self, backend, gIndex, value):
x = value["orca_x_total_energy"]
backend.addValue("energy_total", x)
def onClose_x_orca_orbital_energies(self, backend, gIndex, value):
x = value["orca_x_orbital_nb"]
y = value["orca_x_orbital_occupation_nb"]
z = value["orca_x_orbital_energy"]
orbitals = np.zeros((len(x),3), dtype=float)
orbitals[:,0] = x
orbitals[:,1] = y
orbitals[:,2] = z
backend.addArrayValue("eigenvalues_occupation", orbitals)
def onClose_x_orca_basis_set_info(self, backend, gIndex, value):
x = value["x_orca_atom_labels"]
y = value["x_orca_basis_set"]
z = value["x_orca_basis_set_contracted"]
basisSet = np.zeros((len(x),3), dtype=float)
basisSet[:,0] = x
basisSet[:,1] = y
basisSet[:,2] = z
backend.addArrayValue("program_basis_set_type", 'Gaussian' + basisSet)
def onClose_program_name(self, backend, gIndex, value):
x = 'ORCA'
y = value["program_version"]
z = value["orca_program_compilation_date"]
backend.addValue("program_name", x + y + z)
##########################################################
############ [2] MAIN PARSER STARTS HERE ############
##########################################################
......
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