def make_list(keys, run_file='run.sh'):
"""
current directory中のkeyで引っ掛かるpathを
list_run.txtに書き出す
"""
path_list = []
for key in keys:
path_list += glob.glob(key)
path_list = sorted(set(path_list))
Cabinet.make_list_run(path_list, run_file)
def make_list(keys, is_file=False, run_file="run.sh"):
"""
current directory中のkeyで引っ掛かるpathを
list_run.txtに書き出す
"""
path_list = []
for key in keys:
path_list += glob.glob(key)
path_list = sorted(set(path_list))
if is_file:
path_list = [os.path.dirname(x) for x in path_list]
Cabinet.make_list_run(path_list, run_file)
def for_FeB_witoutB(): #pylint: disable=C0103
"""
for_FeBのBのサイトを0にして計算
"""
fname = os.path.join('.', 'extended_convex_hull_POSCARS')
poscars = uspex.POSCARS(fname)
poscars.restrict_fractions(0, 0.5)
poscars.restrict_fractions(1, 0.0)
poscars.remove_elements(1)
poscars.expand_poscars(['Fe'])
path_list = [x['ID'] for x in poscars.poscars]
Cabinet.make_list_run(path_list, 'run.sh')
def for_FeB(): #pylint: disable=C0103
"""
FeBのUSPEXの計算結果(POSCARS)を展開する
Feが50-100percentの範囲
"""
fname = os.path.join('.', 'extended_convex_hull_POSCARS')
poscars = uspex.POSCARS(fname)
poscars.restrict_fractions(0, 0.5)
poscars.restrict_fractions(1, 0.0)
poscars.expand_poscars(['Fe', 'B'])
path_list = [x['ID'] for x in poscars.poscars]
Cabinet.make_list_run(path_list, 'run.sh')
