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Handle version in SMIRNOFF XML files (and renaming from SMIRFF) #44

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bannanc opened this issue Apr 5, 2017 · 2 comments
Open

Handle version in SMIRNOFF XML files (and renaming from SMIRFF) #44

bannanc opened this issue Apr 5, 2017 · 2 comments

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@bannanc
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bannanc commented Apr 5, 2017

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.

@davidlmobley
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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
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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 davidlmobley changed the title FFXML format with SMIRFF Handle version in SMIRNOFF XML files (and renaming from SMIRFF) Apr 6, 2017
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