本文整理汇总了Python中pymatgen.alchemy.materials.TransformedStructure.write_vasp_input方法的典型用法代码示例。如果您正苦于以下问题：Python TransformedStructure.write_vasp_input方法的具体用法？Python TransformedStructure.write_vasp_input怎么用？Python TransformedStructure.write_vasp_input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pymatgen.alchemy.materials.TransformedStructure的用法示例。
在下文中一共展示了TransformedStructure.write_vasp_input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: convert_fmt
# 需要导入模块: from pymatgen.alchemy.materials import TransformedStructure [as 别名]
# 或者: from pymatgen.alchemy.materials.TransformedStructure import write_vasp_input [as 别名]
def convert_fmt(args):
iformat = args.input_format[0]
oformat = args.output_format[0]
filename = args.input_filename[0]
out_filename = args.output_filename[0]
try:
if iformat == "smart":
structure = read_structure(filename)
if iformat == "POSCAR":
p = Poscar.from_file(filename)
structure = p.structure
elif iformat == "CIF":
r = CifParser(filename)
structure = r.get_structures()[0]
elif iformat == "CSSR":
structure = Cssr.from_file(filename).structure
if oformat == "smart":
write_structure(structure, out_filename)
elif oformat == "POSCAR":
p = Poscar(structure)
p.write_file(out_filename)
elif oformat == "CIF":
w = CifWriter(structure)
w.write_file(out_filename)
elif oformat == "CSSR":
c = Cssr(structure)
c.write_file(out_filename)
elif oformat == "VASP":
input_set = MPVaspInputSet()
ts = TransformedStructure(
structure,
[],
history=[
{"source": "file", "datetime": str(datetime.datetime.now()), "original_file": open(filename).read()}
],
)
ts.write_vasp_input(input_set, output_dir=out_filename)
elif oformat == "MITVASP":
input_set = MITVaspInputSet()
ts = TransformedStructure(
structure,
[],
history=[
{"source": "file", "datetime": str(datetime.datetime.now()), "original_file": open(filename).read()}
],
)
ts.write_vasp_input(input_set, output_dir=out_filename)
except Exception as ex:
print "Error converting file. Are they in the right format?"
print str(ex)