def show_cmdline(cls, args):
if args.lib:
text = read_json(args.lib)
cls.show_libinfo(text["src"])
if args.band:
text = read_json(args.band)
filename = text["filename"]
kptfile = text["kptfile"]
efermi = text.pop("efermi", 0.0)
energy_range = text.pop("energy_range", [])
shift = text.pop("shift", False)
label = text.pop("label", None)
color = text.pop("color", None)
outfile = text.pop("outfile", "band.png")
cls.show_bandinfo(filename, kptfile, efermi,
energy_range, shift, label, color, outfile)
if args.dos:
text = read_json(args.dos)
tdosfile = text.pop("tdosfile", '')
pdosfile = text.pop("pdosfile", '')
efermi = text.pop("efermi", 0.0)
energy_range = text.pop("energy_range", [])
dos_range = text.pop("dos_range", [])
shift = text.pop("shift", False)
species = text.pop("species", [])
tdosfig = text.pop("tdosfig", "tdos.png")
pdosfig = text.pop("pdosfig", "pdos.png")
prec = text.pop("prec", 0.01)
cls.show_dosinfo(tdosfile, pdosfile, efermi,
energy_range, dos_range, shift, species, tdosfig, pdosfig, prec)
def convert_cmdline(cls, args):
if args.file:
text = read_json(args.file)
srcfile = text["srcfile"]
convert = text["convert"]
if convert == "poscar_to_stru":
pps, orbitals, masses, magmoms, move, abfs = cls._init_for_convert_STRU(
text)
tofile = text.pop("tofile", "STRU")
Convert().POSCAR_to_STRU(srcfile, tofile, pps, orbitals,
masses, magmoms, move, abfs)
elif convert == "cif_to_stru":
pps, orbitals, masses, magmoms, move, abfs = cls._init_for_convert_STRU(
text)
tofile = text.pop("tofile", "STRU")
Convert().CIF_to_STRU(srcfile, tofile, pps, orbitals, masses,
magmoms, move, abfs)
elif convert == "stru_to_poscar":
ntype = text["ntype"]
tofile = text.pop("tofile", "POSCAR")
Convert().STRU_to_POSCAR(srcfile, tofile, ntype)
elif convert == "stru_to_cif":
ntype = text["ntype"]
tofile = text.pop("tofile", "STRU.cif")
Convert().STRU_to_CIF(srcfile, tofile, ntype)
def set_input(self):
input_params = {
"file_list": read_json("folders"),
"info": {
"Nt_all": [self.element],
"Nu": {
self.element: self.Nu
},
"Nb_true": [self.ref_band] * self.dimer_num,
"weight": [1] * self.dimer_num,
"Rcut": {
self.element: self.rcut
},
"dr": {
self.element: self.dr
},
"Ecut": {
self.element: self.ecutwfc
},
"lr": self.lr,
"cal_T": self.cal_T,
"cal_smooth": self.cal_smooth
},
"C_init_info": {
"init_from_file": False
},
"V_info": {
"init_from_file": True,
"same_band": True
}
}
return input_params
def run_cmdline(cls, args):
if args.batch and args.local:
text = read_json(args.batch)
save_files = text.pop("save_files", True)
external_command = text.pop("external_command", '')
cls.batch_run(text["src"], text["dst"],
text["version"], external_command, save_files)
elif args.batch and not args.local:
cls.batch_with_script(args.batch, args.parallel)
elif args.single and args.local:
text = read_json(args.single)
save_files = text.pop("save_files", True)
external_command = text.pop("external_command", '')
cls.single_run(text["src"], text["dst"],
text["version"], external_command, save_files)
elif args.single and not args.local:
cls.single_with_script(args.single)
def batch_with_script(cls, filename: str_PathLike, parallel: bool = False):
"""Batch run with script
:params filename: absolute path of `input.json`
:params parallel: whether to test in parallel. Default: False
"""
if parallel:
text = read_json(filename)
for subsrc in os.listdir(text["src"]):
subdst = os.path.join(text["dst"], os.path.basename(subsrc))
os.makedirs(subdst)
new_filename = os.path.join(subdst, os.path.basename(filename))
write_json(filename, new_filename, src=os.path.join(
text["src"], os.path.basename(subsrc)), dst=subdst)
os.chdir(subdst)
line = f"abacuskit run --single={new_filename} --local True"
submit_script(new_filename, line)
else:
line = f"abacuskit run --batch={filename} --local True"
submit_script(filename, line)