CHARMM: Automate testing of conversion scripts and resulting converted parameters via travis

openmm / openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

http://openmm.org

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CHARMM: Automate testing of conversion scripts and resulting converted parameters via travis #15

Closed jchodera closed 6 years ago

jchodera commented 7 years ago

@peastman: Unlike the AMBER conversion script, which validates the conversion by checking energies by component, the CHARMM conversion script doesn't automatically validate the energy components of some test systems following conversion.

The functions that @ChayaSt had used were somehow removed during moving the files into openmm-forcefields, but you can find the validation code here to reintegrate. The test systems @ChayaSt used are here.

jchodera commented 6 years ago

Automated CHARMM conversion testing is being added in #48.