Tool review - Githubissues

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

Apache License 2.0

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Closed simonbray closed 5 years ago

simonbray commented 5 years ago

Things to fix:

[x] The three separate Gromacs tools for NVT, NPT and production simulation can be merged. Would need a minor update to the training material as well (and the test workflow we created).
[x] Allow analysis tools to accept other formats that DCD/PDB, if easy to fix, which it should be for MDAnalysis tools at least.
[ ] Make better tests, replacing sim_size with assert_contents if possible.

simonbray commented 5 years ago

Done, except for improving the tests, which I don't think is feasible.