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Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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Test new geoflow API against old geoflow version #402

Closed lizutah closed 8 years ago

keith923 commented 8 years ago

We should update the Travis tests to build and test geoflow.

lizutah commented 8 years ago

I tested the new geoflow API against the old version (in 1.4.1) and have computed the same answer. FYI, I fixed the bug in the old version to verify (from this commit: https://github.com/Electrostatics/geoflow_c/commit/1c705e04cae8d3b595462449009a955ce8ff76c5). The new output value is updated here (https://github.com/Electrostatics/apbs-pdb2pqr/commit/9bfde46760eb9b142608b7a5c1e95014d8c406bd) as well.

keith923 commented 8 years ago

Awesome! I'm going to reopen and assign to myself so that I don't forget to add geoflow to the Travis CI builds.

lizutah commented 8 years ago

good idea. However, the example is broken until #404 is fixed.

lizutah commented 8 years ago

the geoflow-merge branch is merged with master. @keith923 should be able to add it to travis

keith923 commented 8 years ago

I've added this to the Travis CI scripts, and it's passing on my box. The next Travis run will confirm that it's all good.

@kozlac would you like to add a README.md file for this one as well? :)

kozlac commented 8 years ago

Will do.

keith923 commented 8 years ago

Thanks! Don't close the issue just yet though. The Travis CI boxes don't have Eigen, upon which we depend, so I'll be addressing that problem under the auspices of this issue.

keith923 commented 8 years ago

The tests should be working now.

keith923 commented 8 years ago

Travis needs to go away. Their Linux boxen have a version of GCC that doesn't support C++11.

kozlac commented 8 years ago

Created table with results in readme file. Closing now.