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)