test Gromacs 2018

Question

test Gromacs 2018

orbeckst opened this issue 8 years ago · comments

Oliver Beckstein commented 8 years ago

We need to test Gromacs 2018.

Gromacs 2018 conda package (PR #127 )
add tests to travis matrix
fix tests... possibly raise new issues

EDIT: use 2016 instead of 2018

Oliver Beckstein · Answer 1 · Tue Oct 18 2016 08:52:57 GMT+0800 (China Standard Time)

@ianmkenney created https://github.com/Becksteinlab/conda-gromacs-2016

Oliver Beckstein · Answer 2 · Fri Jan 27 2017 09:24:06 GMT+0800 (China Standard Time)

@ianmkenney can you enable Gromacs 2016 testing for GW, please?

Oliver Beckstein · Answer 3 · Wed May 09 2018 07:37:06 GMT+0800 (China Standard Time)

This issue will be superceded by #129 but the PR #102 contains various important changes so we need #129 to be completed and then PR #102 is rebased to test Gromacs 2018.

Oliver Beckstein · Answer 4 · Thu Aug 02 2018 07:06:49 GMT+0800 (China Standard Time)

We are now using bioconda but we need to fix things so that the Gromacs 2018 tests can pass. For the failures see, for example, Travis #239.3

Cannot find position restraint file restraint.gro (option -r). (add in tests)
unclear Gromacs/grompp failures in the same tests that fail in issue #132