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Handle version in SMIRNOFF XML files (and renaming from SMIRFF)

Open bannanc opened this issue 7 years ago • 2 comments

There are variety of lines in the SMIRNOFF FFXML files that have the word SMIRFF, such as the following:

<SMIRFF version="0.1" aromaticity_model="OEAroModel_MDL">

These should presumably changed to SMIRNOFF, but I didn't want to make changes that might break the forcefield code. Also the version isn't really for SMIRNOFF, it should be for SMIRNOFF99Frosst, I think.

bannanc avatar Apr 05 '17 22:04 bannanc

I think the intent is that these tags be tied to a SMIRNOFF version spec, specifying which version of the SMIRNOFF format is used, is that right, @jchodera ?

How, ultimately, will we achieve this, @jchodera ? Does it mean that future code changes to ForceField need to maintain backwards compatibility somehow?

davidlmobley avatar Apr 05 '17 22:04 davidlmobley

I think I got the names changed to SMIRNOFF from SMIRFF. However, still need input from @jchodera on how we're handling versioning of the spec.

davidlmobley avatar Apr 06 '17 20:04 davidlmobley