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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Nist tests #22

Closed SimonEnsemble closed 6 years ago

SimonEnsemble commented 6 years ago

I found test data from NIST with an empty box containing a set of molecules at certain positions. The NIST website then provided the energy of that configuration of molecules for both (i) a Lennard-Jones force field only (ii) electrostatic potential energy. I added this data to the test folder under test/nist, loaded these molecules and configurations into PorousMaterials.jl, then computed the energy in PorousMaterials.jl. This is all in runtests.jl now and is part of the test suite. They pass!

SimonEnsemble commented 6 years ago

Thanks for the good review @Surluson! I like your convention on the documentation. I addressed all of your suggestions in the new commits.