本文整理汇总了Python中vasp.Vasp.get_elapsed_time方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.get_elapsed_time方法的具体用法？Python Vasp.get_elapsed_time怎么用？Python Vasp.get_elapsed_time使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类vasp.Vasp的用法示例。
在下文中一共展示了Vasp.get_elapsed_time方法的4个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: db_update
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_elapsed_time [as 别名]
def db_update(db_path, dft_path, delete=False, silent=False):
"""Update the database to include Vasp() calculations nested in dft_path."""
VASPRC['mode'] = None
db = connect(db_path)
old_size = sum(1 for _ in db.select())
db_paths = []
for d in db.select():
try:
db_paths.append(d.data.path)
except:
pass
for path in utils.calc_paths(dft_path):
if os.path.abspath(path) in db_paths:
continue
calc = Vasp(path)
if not calc.in_queue() and calc.potential_energy is None:
for output_file in utils.calc_output_files(path):
dead_file = os.path.join(path, output_file)
if delete:
os.remove(dead_file)
if not silent:
print("Dead output file: {}. Deleted: {}".format(dead_file, delete))
else:
ctime = calc.get_elapsed_time()
# The write_db method throws an AttributeError for new calcs. Remove this to debug.
old_stdout = sys.stdout
sys.stdout = open(os.devnull, "w")
calc.write_db(db_path, parser='=',
overwrite=False,
data={'ctime': ctime})
sys.stdout.close()
sys.stdout = old_stdout
if not silent:
print("Added calc to DB: {}".format(path))
new_size = sum(1 for _ in db.select())
added = new_size - old_size
if not silent:
print("{} total entries. {} new entries added.".format(new_size, added))示例2: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_elapsed_time [as 别名]
from vasp import Vasp
calc = Vasp('molecules/CO-vacuum')
calc.clone('molecules/CO-solvated')
calc.set(istart=1, #
lsol=True)
print(calc.get_atoms().get_potential_energy())
print(calc.get_atoms().get_forces())
print('Calculation time: {} seconds'.format(calc.get_elapsed_time()))示例3: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_elapsed_time [as 别名]
from vasp import Vasp
L = [4, 5, 6, 8, 10]
for a in L:
calc = Vasp('molecules/co-L-{0}'.format(a))
print('{0} {1} seconds'.format(a, calc.get_elapsed_time()))示例4: Vasp
# 需要导入模块: from vasp import Vasp [as 别名]
# 或者: from vasp.Vasp import get_elapsed_time [as 别名]
from vasp import Vasp
calc = Vasp('surfaces/Pt-slab-O-fcc')
calc.clone('surfaces/Pt-slab-O-fcc-vib')
calc.set(ibrion=5, # finite differences with selective dynamics
nfree=2, # central differences (default)
potim=0.015, # default as well
ediff=1e-8,
nsw=1)
atoms = calc.get_atoms()
f, v = calc.get_vibrational_modes(0)
print 'Elapsed time = {0} seconds'.format(calc.get_elapsed_time())
allfreq = calc.get_vibrational_modes()[0]
from ase.units import meV
c = 3e10 # cm/s
h = 4.135667516e-15 # eV*s
print 'vibrational energy = {0} eV'.format(f)
print 'vibrational energy = {0} meV'.format(f/meV)
print 'vibrational freq = {0} 1/s'.format(f/h)
print 'vibrational freq = {0} cm^{{-1}}'.format(f/(h*c))
print
print 'All energies = ', allfreq