Improve solvation testing

Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.

https://mdpow.readthedocs.io

GNU General Public License v3.0

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Open ianmkenney opened 8 years ago

ianmkenney commented 8 years ago

While the tests currently do what we want, it would be a good idea to check more than just the fact that the solvation process has no errors.

What should be checked:

[ ] Paths to solvated structures make sense
[ ] The correct solvent is actually used
[ ] Multiple solvated structures can coexist in the same 'calculation' filesystem

orbeckst commented 8 years ago

Was this part of the PR #39 ?

ianmkenney commented 8 years ago

This has not been included yet. I wanted to expand these tests after covering a few of the other steps in our workflow.