def cluster_info(self):
"""
Print some info about the clusters file.
"""
from monty.pprint import pprint_table
tab_ = []
print('There are {} clusters:'.format(self.size()))
for points, number in sorted(self._cluster_info.items()):
singular = int(number) == 1
col1 = 'There {}:'.format('is' if singular else 'are')
col2 = '{}'.format(number)
col3 = '{}-point cluster{}'.format(points,
' ' if singular else 's')
tab_.append([col1, col2, col3])
pprint_table(tab_, out=sys.stdout)
def compute_hints(ecuts, etotals, atols_mev, min_numpts=1, stream=sys.stdout):
de_low, de_normal, de_high = [a / (1000 * Ha_to_eV) for a in atols_mev]
etotal_inf = etotals[-1]
ihigh = check_conv(etotals, de_high, min_numpts=min_numpts)
inormal = check_conv(etotals, de_normal)
ilow = check_conv(etotals, de_low)
accidx = {"H": ihigh, "N": inormal, "L": ilow}
table = []; app = table.append
app(["iter", "ecut", "etotal", "et-e_inf [meV]", "accuracy",])
for idx, (ec, et) in enumerate(zip(ecuts, etotals)):
line = "%d %.1f %.7f %.3f" % (idx, ec, et, (et-etotal_inf) * Ha_to_eV * 1.e+3)
row = line.split() + ["".join(c for c, v in accidx.items() if v == idx)]
app(row)
if stream is not None:
pprint_table(table, out=stream)
ecut_high, ecut_normal, ecut_low = 3 * (None,)
exit = (ihigh != -1)
if exit:
ecut_low = ecuts[ilow]
ecut_normal = ecuts[inormal]
ecut_high = ecuts[ihigh]
aug_ratios = [1, ]
aug_ratio_low, aug_ratio_normal, aug_ratio_high = 3 * (1,)
#if not monotonic(etotals, mode="<", atol=1.0e-5):
# logger.warning("E(ecut) is not decreasing")
# wf_results.push_exceptions("E(ecut) is not decreasing:\n" + str(etotals))
return AttrDict(
exit=ihigh != -1,
etotals=list(etotals),
ecuts=list(ecuts),
aug_ratios=aug_ratios,
low={"ecut": ecut_low, "aug_ratio": aug_ratio_low},
normal={"ecut": ecut_normal, "aug_ratio": aug_ratio_normal},
high={"ecut": ecut_high, "aug_ratio": aug_ratio_high})
def show_character_table(self, stream=sys.stdout):
"""Write a string with the character_table on the given stream."""
table = self.character_table
pprint_table(table, out=stream)
def show_character_table(self, stream=sys.stdout):
"""Write a string with the character_table on the given stream."""
table = self.character_table
pprint_table(table, out=stream)
def test_print(self):
table = [["one", "two"], ["1", "2"]]
pprint_table(table)
