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galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
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tools/gromacs autoupdate #97

Closed planemo-autoupdate closed 3 years ago

planemo-autoupdate commented 3 years ago

Autoupdate conda package versions

bgruening commented 3 years ago

Output file did not contain expected text '1.671 1.591 3.533' (output 'TEST in water

simonbray commented 3 years ago

Output file did not contain expected text '1.671 1.591 3.533' (output 'TEST in water

This can't be fixed by the bot, the best we can do is to update the test data, which doesn't help here. I'm going to test it out anyway.

bgruening commented 3 years ago

Yes, I know. We need to update the tests over time. I'm not suggesting doing this automatically with the bot - we should carefully do this manually and craft our tests in this direction.

Can we add some useful text to the PR? E.g. a link to https://bioconda.github.io/recipes/deeptools/README.html a link to the bot ...

Danke Simon!