Update energy tests - Githubissues

jthorton / de-forcefields

Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules

MIT License

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Update energy tests #11

Closed mattwthompson closed 7 months ago

mattwthompson commented 7 months ago

This is a follow-on to #4 with just a couple of substantive changes

The water dimer evaluation helper in smirnoff-plugins makes incorrect assumptions about atom/particle ordering, so I just ported it over to here with the right order.
For relatively simple energy evaluations, Interchange's OpenMM function seems to work fine

mattwthompson commented 7 months ago

Hopefully!

If everything's up to date, could we get a release (maybe 1.0.2?) to get this rolled out to the "new" infrastructure? I'm happy to do the feedstock PR, but I'm not going to tag a release on one of your projects 😅