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Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

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use Bioconda gromacs packages for testing

orbeckst opened this issue · comments

commented

https://bioconda.github.io/recipes/gromacs/README.html says that they have

  • Gromacs 4.6.5
  • Gromacs 2018

They are missing 5.x and they cannot install multiple versions in parallel but given the issues with our conda packages (see e.g. for 2016 Becksteinlab/conda-gromacs-2016#5, Becksteinlab/conda-gromacs-2016#4, Becksteinlab/conda-gromacs-2016#3) we might just switch over and not spend more time on maintaining them.

We would like to

  • change our test matrix to test Gromacs 4.6.5 and 2018
  • use the bioconda channel to install the appropriate Gromacs packages
  • rebase various PRs (#102 and #127) to make use of the new installation
commented

Addressed in PR #130 PR #127 but Gromacs 2018 test are currently marked xfail: close this issue when #127 is merged and the Gromacs 2018 tests pass.

commented

We are using bioconda now (PR #127 is merged). The tests for 2018 don't pass yet but we will address this in #96.