def from_files(cls, gsr_files_paths, grun_file_path, ind_doses): """ Creates an instance of QHA from a list og GSR files and a list PHDOS.nc files. The list should have the same size and the volumes should match. Args: gsr_files_paths: list of paths to GSR files. phdos_files_paths: list of paths to three PHDOS.nc files. ind_doses: list of three values indicating, for each of the three doses, the index of the corresponding gsr_file in "gsr_files_paths". Returns: A new instance of QHA """ energies = [] structures = [] for gp in gsr_files_paths: with GsrFile.from_file(gp) as g: energies.append(g.energy) structures.append(g.structure) gruns = GrunsNcFile(grun_file_path) return cls(structures, gruns, energies, ind_doses)
def from_files(cls, gsr_files_paths, grun_file_path, ind_doses): """ Creates an instance of QHA from a list og GSR files and a list PHDOS.nc files. The list should have the same size and the volumes should match. Args: gsr_files_paths: list of paths to GSR files. phdos_files_paths: list of paths to three PHDOS.nc files. ind_doses: list of three values indicating, for each of the three doses, the index of the corresponding gsr_file in "gsr_files_paths". Returns: A new instance of QHA """ energies = [] structures = [] for gp in gsr_files_paths: with GsrFile.from_file(gp) as g: energies.append(g.energy) structures.append(g.structure) gruns = GrunsNcFile(grun_file_path) return cls(structures, gruns, energies, ind_doses)
def from_files(cls, gsr_paths, phdos_paths): """ Creates an instance of QHA from a list of GSR files and a list of PHDOS.nc files. The list should have the same size and the volumes should match. Args: gsr_paths: list of paths to GSR files. phdos_paths: list of paths to PHDOS.nc files. Returns: A new instance of QHA """ energies = [] structures = [] for gp in gsr_paths: with GsrFile.from_file(gp) as g: energies.append(g.energy) structures.append(g.structure) #doses = [PhononDos.as_phdos(dp) for dp in phdos_paths] doses = [] structures_from_phdos = [] for path in phdos_paths: with PhdosFile(path) as p: doses.append(p.phdos) structures_from_phdos.append(p.structure) cls._check_volumes(structures, structures_from_phdos) return cls(structures, doses, energies)
def from_files(cls, gsr_files_paths, phdos_files_paths): """ Creates an instance of QHA from a list og GSR files and a list PHDOS.nc files. The list should have the same size and the volumes should match. Args: gsr_files_paths: list of paths to GSR files. phdos_files_paths: list of paths to PHDOS.nc files. Returns: A new instance of QHA """ energies = [] structures = [] for gp in gsr_files_paths: with GsrFile.from_file(gp) as g: energies.append(g.energy) structures.append(g.structure) doses = [PhononDos.as_phdos(dp) for dp in phdos_files_paths] return cls(structures, doses, energies)