set up continuous integration on Travis CI

Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.

https://mdpow.readthedocs.io

GNU General Public License v3.0

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Closed orbeckst closed 8 years ago

orbeckst commented 8 years ago

With tests #23 we also want to do CI. See eg MDAnalysis for how to set it up.

orbeckst commented 8 years ago

Current hold up: GromacsWrapper does not find Gromacs.

TODO: Release new GromacsWrapper 0.5.0 that defaults to using Gromacs 5.x, see Becksteinlab/GromacsWrapper#56

orbeckst commented 8 years ago

GromacsWrapper 0.5.0 released and on PyPi – full steam ahead, @ianmkenney !

orbeckst commented 8 years ago

This is working now. For the first time, the tests pass (at coverage 22%...).

orbeckst commented 8 years ago

(We still have to figure out how to run Gromacs there but that's for another issue. CI is working – thanks @dotsdl and @ianmkenney !)