本文整理匯總了Python中pymatgen.io.vasp.Kpoints.from_dict方法的典型用法代碼示例。如果您正苦於以下問題：Python Kpoints.from_dict方法的具體用法？Python Kpoints.from_dict怎麽用？Python Kpoints.from_dict使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類pymatgen.io.vasp.Kpoints的用法示例。
在下文中一共展示了Kpoints.from_dict方法的1個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: setup
# 需要導入模塊: from pymatgen.io.vasp import Kpoints [as 別名]
# 或者: from pymatgen.io.vasp.Kpoints import from_dict [as 別名]
def setup(self):
"""
Performs initial setup for VaspNEBJob, including overriding any settings
and backing up.
"""
neb_dirs = self.neb_dirs
if self.backup:
# Back up KPOINTS, INCAR, POTCAR
for f in VASP_NEB_INPUT_FILES:
shutil.copy(f, "{}.orig".format(f))
# Back up POSCARs
for path in neb_dirs:
poscar = os.path.join(path, "POSCAR")
shutil.copy(poscar, "{}.orig".format(poscar))
if self.half_kpts and os.path.exists("KPOINTS"):
kpts = Kpoints.from_file("KPOINTS")
kpts.kpts = np.maximum(np.array(kpts.kpts) / 2, 1)
kpts.kpts = kpts.kpts.astype(int).tolist()
if tuple(kpts.kpts[0]) == (1, 1, 1):
kpt_dic = kpts.as_dict()
kpt_dic["generation_style"] = 'Gamma'
kpts = Kpoints.from_dict(kpt_dic)
kpts.write_file("KPOINTS")
if self.auto_npar:
try:
incar = Incar.from_file("INCAR")
import multiprocessing
# Try sge environment variable first
# (since multiprocessing counts cores on the current
# machine only)
ncores = os.environ.get('NSLOTS') or multiprocessing.cpu_count()
ncores = int(ncores)
for npar in range(int(math.sqrt(ncores)),
ncores):
if ncores % npar == 0:
incar["NPAR"] = npar
break
incar.write_file("INCAR")
except:
pass
if self.auto_continue and \
os.path.exists("STOPCAR") and \
not os.access("STOPCAR", os.W_OK):
# Remove STOPCAR
os.chmod("STOPCAR", 0o644)
os.remove("STOPCAR")
# Copy CONTCAR to POSCAR
for path in self.neb_sub:
contcar = os.path.join(path, "CONTCAR")
poscar = os.path.join(path, "POSCAR")
shutil.copy(contcar, poscar)
if self.settings_override is not None:
VaspModder().apply_actions(self.settings_override)