def main():
parser = ArgumentParser("Calculate a systematic series of k-point samples")
parser.add_argument("-f", "--file", type=str, default="geometry.in", help="Crystal structure file")
parser.add_argument("-t", "--type", type=str, default=None, help="Format of crystal structure file")
parser.add_argument("--min", type=float, default=10, help="Minimum real-space cutoff / angstroms")
parser.add_argument("--max", type=float, default=30, help="Maximum real-space cutoff / angstroms")
args = parser.parse_args()
if args.type:
atoms = ase.io.read(args.file, format=args.type)
else:
atoms = ase.io.read(args.file)
cutoffs = cutoff_series(atoms, args.min, args.max)
kspacing = [np.pi / c for c in cutoffs]
samples = [calc_kpt_tuple(atoms, cutoff_length=(cutoff - 1e-4)) for cutoff in cutoffs]
print "Length cutoff KSPACING Samples"
print "------------- -------- ------------"
fstring = "{0:12.3f} {1:7.4f} {2:3d} {3:3d} {4:3d}"
for cutoff, s, sample in zip(cutoffs, kspacing, samples):
print fstring.format(cutoff, s, *sample)
def main():
parser = ArgumentParser("Calculate a systematic series of k-point samples")
parser.add_argument("structure",
type=str,
help="Path to input file",
nargs='?',
default=None)
parser.add_argument("-f",
"--file",
action="store",
type=str,
dest="file",
default="geometry.in",
help="Path to input file [default: ./geometry.in]")
parser.add_argument('-t',
'--type',
type=str,
default=None,
help='Format of crystal structure file')
parser.add_argument('--min',
type=float,
default=10,
help='Minimum real-space cutoff / angstroms')
parser.add_argument('--max',
type=float,
default=30,
help='Maximum real-space cutoff / angstroms')
args = parser.parse_args()
if args.structure is None:
filename = args.file
else:
filename = args.structure
if args.type:
atoms = ase.io.read(filename, format=args.type)
else:
atoms = ase.io.read(filename)
cutoffs = cutoff_series(atoms, args.min, args.max)
kspacing = [np.pi / c for c in cutoffs]
samples = [
calc_kpt_tuple(atoms, cutoff_length=(cutoff - 1e-4))
for cutoff in cutoffs
]
print("Length cutoff KSPACING Samples")
print("------------- -------- ------------")
fstring = "{0:12.3f} {1:7.4f} {2:3d} {3:3d} {4:3d}"
for cutoff, s, sample in zip(cutoffs, kspacing, samples):
print(fstring.format(cutoff, s, *sample))
def calc_grid(cutoff_length,
mode='default',
filename='geometry.in',
filetype=False,
realspace=False,
pretty_print=False):
if filetype:
atoms = ase.io.read(filename, format=filetype)
else:
atoms = ase.io.read(filename)
k_samples = calc_kpt_tuple(
atoms, mode=mode, cutoff_length=cutoff_length, realspace=realspace)
# Print vectors
if pretty_print:
print '{0:3.0f} {1:3.0f} {2:3.0f}'.format(*k_samples)
else:
return k_samples
def calc_grid(cutoff_length,
mode='default',
filename='geometry.in',
filetype=False,
realspace=False,
pretty_print=False):
if filetype:
atoms = ase.io.read(filename, format=filetype)
else:
atoms = ase.io.read(filename)
k_samples = calc_kpt_tuple(atoms,
mode=mode,
cutoff_length=cutoff_length,
realspace=realspace)
# Print vectors
if pretty_print:
print '{0:3.0f} {1:3.0f} {2:3.0f}'.format(*k_samples)
else:
return k_samples
def main(params=None):
args = get_parser().parse_args(params)
if args.type:
atoms = ase.io.read(args.filename, format=args.type)
else:
atoms = ase.io.read(args.filename)
cutoffs = cutoff_series(atoms, args.min, args.max)
if args.castep:
kspacing = [0.5 / c for c in cutoffs]
else:
kspacing = [np.pi / c for c in cutoffs]
samples = [
calc_kpt_tuple(atoms, cutoff_length=(cutoff - 1e-4))
for cutoff in cutoffs
]
if args.comma_sep:
def print_sample(sample):
return ' '.join((str(x) for x in sample))
print(','.join((print_sample(sample) for sample in samples)))
else:
if args.castep:
print("Length cutoff MP SPACING Samples")
print("------------- ---------- ------------")
fstring = "{0:12.3f} {1:9.6f} {2:3d} {3:3d} {4:3d}"
else:
print("Length cutoff KSPACING Samples")
print("------------- -------- ------------")
fstring = "{0:12.3f} {1:7.4f} {2:3d} {3:3d} {4:3d}"
for cutoff, s, sample in zip(cutoffs, kspacing, samples):
print(fstring.format(cutoff, s, *sample))
def main():
parser = ArgumentParser("Calculate a systematic series of k-point samples")
parser.add_argument('filename',
nargs='?',
type=str,
default="geometry.in",
help="Path to input file [default: ./geometry.in]")
parser.add_argument('-t',
'--type',
type=str,
default=None,
help='Format of crystal structure file')
parser.add_argument('--min',
type=float,
default=10,
help='Minimum real-space cutoff / angstroms')
parser.add_argument('--max',
type=float,
default=30,
help='Maximum real-space cutoff / angstroms')
parser.add_argument('--comma_sep',
action='store_true',
help='Output as comma-separated list on one line')
parser.add_argument('--castep',
action='store_true',
help=('Provide CASTEP-like MP spacing instead of '
'vasp-like KSPACING'))
args = parser.parse_args()
if args.type:
atoms = ase.io.read(args.filename, format=args.type)
else:
atoms = ase.io.read(args.filename)
cutoffs = cutoff_series(atoms, args.min, args.max)
if args.castep:
kspacing = [0.5 / c for c in cutoffs]
else:
kspacing = [np.pi / c for c in cutoffs]
samples = [
calc_kpt_tuple(atoms, cutoff_length=(cutoff - 1e-4))
for cutoff in cutoffs
]
if args.comma_sep:
def print_sample(sample):
return ' '.join((str(x) for x in sample))
print(','.join((print_sample(sample) for sample in samples)))
else:
if args.castep:
print("Length cutoff MP SPACING Samples")
print("------------- ---------- ------------")
fstring = "{0:12.3f} {1:9.6f} {2:3d} {3:3d} {4:3d}"
else:
print("Length cutoff KSPACING Samples")
print("------------- -------- ------------")
fstring = "{0:12.3f} {1:7.4f} {2:3d} {3:3d} {4:3d}"
for cutoff, s, sample in zip(cutoffs, kspacing, samples):
print(fstring.format(cutoff, s, *sample))
def test_calc_kpt_tuple(atoms, expected, kwargs):
assert kgrid.calc_kpt_tuple(atoms, **kwargs) == expected