本文整理汇总了Python中MAST.ingredients.chopingredient.ChopIngredient.write_phonon_multiple方法的典型用法代码示例。如果您正苦于以下问题：Python ChopIngredient.write_phonon_multiple方法的具体用法？Python ChopIngredient.write_phonon_multiple怎么用？Python ChopIngredient.write_phonon_multiple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_phonon_multiple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_write_phonon_multiple
# 需要导入模块: from MAST.ingredients.chopingredient import ChopIngredient [as 别名]
# 或者: from MAST.ingredients.chopingredient.ChopIngredient import write_phonon_multiple [as 别名]
def test_write_phonon_multiple(self):
ingdir="writedir/single_phonon_label1"
topmetad = MASTFile("files/top_metadata_single_phonon")
topmetad.data.append("origin_dir = %s/files\n" % testdir) #give origin directory
topmetad.to_file("writedir/metadata.txt")
metad = MASTFile("files/metadata_single_phonon")
metad.to_file("%s/metadata.txt" % ingdir)
shutil.copy("files/CHGCAR", ingdir)
shutil.copy("files/WAVECAR", ingdir)
kdict=dict()
kdict['mast_kpoints']=[3,3,3,"G"]
kdict['mast_xc']='pbe'
kdict['mast_program']='vasp'
kdict['mast_phonon_settings']=dict()
kdict['mast_phonon_settings']['phonon_center_site']="0.33 0.25 0.0"
kdict['mast_phonon_settings']['phonon_center_radius']="1"
kdict['mast_phonon_settings']['threshold']="0.075"
my_structure=pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure
mywi = ChopIngredient(name=ingdir,program_keys=kdict,structure=my_structure)
mywi.write_phonon_multiple()
self.assertTrue(os.path.isdir("%s/phon_01" % ingdir))
self.assertTrue(os.path.isdir("%s/phon_02" % ingdir))
self.assertTrue(os.path.isdir("%s/phon_03" % ingdir))
mywi.checker.keywords['name'] = "%s/phon_01" % ingdir
self.assertTrue(mywi.checker.is_ready_to_run())
mywi.checker.keywords['name'] = "%s/phon_02" % ingdir
self.assertTrue(mywi.checker.is_ready_to_run())
mywi.checker.keywords['name'] = "%s/phon_03" % ingdir
self.assertTrue(mywi.checker.is_ready_to_run())
compare_phon01 = MASTFile("files/phon_01_POSCAR")
compare_phon02 = MASTFile("files/phon_02_POSCAR")
compare_phon03 = MASTFile("files/phon_03_POSCAR")
phon01 = MASTFile("%s/phon_01/POSCAR" % ingdir)
phon02 = MASTFile("%s/phon_02/POSCAR" % ingdir)
phon03 = MASTFile("%s/phon_03/POSCAR" % ingdir)
self.assertEqual(phon01.data, compare_phon01.data)
self.assertEqual(phon02.data, compare_phon02.data)
self.assertEqual(phon03.data, compare_phon03.data)