本文整理汇总了Python中MAST.ingredients.chopingredient.ChopIngredient.write_submit_script方法的典型用法代码示例。如果您正苦于以下问题：Python ChopIngredient.write_submit_script方法的具体用法？Python ChopIngredient.write_submit_script怎么用？Python ChopIngredient.write_submit_script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MAST.ingredients.chopingredient.ChopIngredient的用法示例。
在下文中一共展示了ChopIngredient.write_submit_script方法的1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: test_complete_neb_subfolders
# 需要导入模块: from MAST.ingredients.chopingredient import ChopIngredient [as 别名]
# 或者: from MAST.ingredients.chopingredient.ChopIngredient import write_submit_script [as 别名]
def test_complete_neb_subfolders(self):
#raise SkipTest
ingdir="%s/writedir/single_label1" % testdir
recipedir="%s/writedir" % testdir
topmetad = MASTFile("files/top_metadata_single")
topmetad.data.append("origin_dir = %s/files\n" % testdir) #give origin directory
topmetad.to_file("writedir/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.to_file("%s/metadata.txt" % ingdir)
kdict=dict()
kdict['mast_program'] = 'vasp'
kdict['mast_kpoints'] = [2,2,2,"M"]
kdict['mast_xc'] = 'pw91'
kdict['mast_neb_settings']=dict()
kdict['mast_neb_settings']['images'] = 3
my_structure = pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure
mywr = ChopIngredient(name=ingdir, program_keys = kdict, structure=my_structure)
myoutcar = MASTFile("files/OUTCAR_completed")
myoszicar = MASTFile("files/OSZICAR_completed")
for subdir in ['00','01','02','03','04']:
subname = "%s/%s" % (ingdir, subdir)
os.mkdir(subname)
mywr.keywords['name'] = subname
mywr.checker.keywords['name'] = subname
if not subdir in ['00','04']:
mywr.write_singlerun()
mywr.write_submit_script()
myoutcar.to_file("%s/OUTCAR" % subname)
myoszicar.to_file("%s/OSZICAR" % subname)
myci = ChopIngredient(name=ingdir,program_keys=kdict, structure=my_structure)
self.assertTrue(myci.complete_neb_subfolders())
os.remove("%s/03/OUTCAR" % ingdir)
self.assertFalse(myci.complete_neb_subfolders())