Open umesh-timalsina opened 4 years ago
For some reason I couldn't find our Markdown document with the plan on HackMD. If the gmso.AtomType
is only for all atom atom types, then I think it should contain an element
attribute.
Since we can already infer an element from SMARTS string, It will be redundant to store it.
@umesh-timalsina I want to reopen this. In cases where you are not creating atom types from a SMARTS string, I think they should contain an element.
Should gmso.AtomType contain an
element
attribute? There is anelement
field in the FF XMLs, but would this just be the name, or a string that can later be coerced into an element, etc.Originally posted by @justinGilmer in https://github.com/mosdef-hub/gmso/pull/431#r486641540