GitHub actions ci #198
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GitHub actions ci #198
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j-wags
approved these changes
Jan 21, 2021
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Added a few suggestions. @leeping I see there's also a change for a different bug -- Could you document that in the PR body text?
I think this is in a good place to merge, but it'll be easy to lose track of the remaining to-dos, so three issues should be opened first:
- EITHER putting the OE license back, OR changing the little remaining functionality that requires it over to SDF (should be possible now that OFFTK supports partial-charges-in-SDF). I'd think that the latter is a better choice since it will remove the need for an OE license in CI and will let @leeping allow PRs from forks.
- Re-enabling Py27 tests
- Re-establishing double precision GROMACS builds
| - name: Install GROMACS | ||
| shell: bash -l {0} | ||
| run: | | ||
| # This will not install double precision, needs to be replaced with a fresh build |
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Since it's easy to lose the context of these sorts of comments
Suggested change
| # This will not install double precision, needs to be replaced with a fresh build | |
| # TODO: As a result of the move from Travis to GitHub Actions, the CI no longer builds | |
| # GROMACS from source with double precision. This will need to be reverted so | |
| # that the bromine test can return to its original strictness. |
| @@ -360,7 +360,7 @@ def calltinker(self, command, stdin=None, print_to_screen=False, print_command=F | |||
| if len(vw.split('.')) <= 2: | |||
| vn = float(vw) | |||
| else: | |||
| vn = float(vw.split('.')[:2]) | |||
| vn = float(vw.split('.')[0]) + 0.1*float(vw.split('.')[1]) | |||
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This issue was reported by a student in a private message but I don't think there's an issue corresponding to it.
| - macOS-latest | ||
| - ubuntu-latest | ||
| python-version: | ||
| - 3.6 |
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Suggested change
| - 3.6 | |
| # TODO: Python 2.7 tests were lost during migration from Travis to Github Actions | |
| - 3.6 |
|
I've created an issue for all three items in #199 . Thanks a lot for your help with the review! :) |
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From here: mattwthompson#1
This PR also fixes an issue with TINKER version parsing.