switch to GitHub actions #159
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Member
orbeckst
commented
Jul 21, 2021
orbeckst
commented
- close transition from Travis CI to GitHub actions #158
- use GitHub actions (start with minimal tests)
- make tests pass
- fix encoding issues in file - allow GROMACS to choose number of threads in most of the tests to avoid problems when GROMACS was not compiled to change thread numbers (ERROR: Setting the total number of threads is only supported with thread-MPI but this version of GROMACS was not compiled with tMPI)
Codecov Report
@@ Coverage Diff @@
## develop #159 +/- ##
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Coverage 0.00% 0.00%
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Files 10 10
Lines 1382 1382
Branches 167 0 -167
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Misses 1382 1382
Continue to review full report at Codecov.
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VOD555
reviewed
Jul 22, 2021
mdpow/tests/test_solvation.py
Outdated
| @pytest.mark.xfail(gromacs.release.startswith('4') | ||
| or gromacs.release.startswith('5') | ||
| or gromacs.release.startswith('2016') | ||
| or gromacs.release.startswith('2018'), |
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2018 may work with mixed solvent.
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You were right, 2018 also passes the test.
- run on macOS-latest - include GROMACS 2018
VOD555
approved these changes
Jul 22, 2021
|
Comments still welcome, but will address anything in separate PRs. |
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I think we can drop 2019 and only keep 4.6.3, 2018 and 2021. |
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Currently, I am using only 2020.3, so it would be good to add 2020 to the list. I'm OK with dropping 2019, I have never used it. |
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