import sys
from cclib.parser import ccopen
from cclib.bridge import makeopenbabel
import openbabel as ob
parser =3D ccopen(sys.argv[1])
data =3D parser.parse()
distort =3D data.atomcoords[0] - data.vibdisps[0]
obmol =3D makeopenbabel(distort, data.atomnos)
obconv =3D ob.OBConversion()
ok =3D obconv.SetOutFormat("XYZ")
obconv.WriteFile(obmol, "distorted.xyz")`
这个简单的Python脚本提供了语法错误,就像下面解析器= 3D语法错误
"test.py", line 7
> parser = 3D ccopen(sys.argv[1])
> ^
>SyntaxError: invalid syntax"
谁能帮助理清了这一点。谢谢
为什么随便插入随机'3D'? – TerryA
看起来像复制/粘贴编码错误。修复语法。 – Mat
看起来像史诗复制粘贴确实失败 –