Matthew W. Thompson
a8bc518b15
Add back some tests
2022-09-13 16:40:02 -05:00
Matthew W. Thompson
011ab21176
Fix syntax
2022-09-13 16:32:28 -05:00
Matthew W. Thompson
d5eb9dfa99
Try directly uploading coverage report
2022-09-13 16:31:36 -05:00
Matt Thompson
bc278d5127
Merge branch 'main' into dependabot/github_actions/codecov/codecov-action-3.1.0
2022-09-09 18:37:50 -05:00
Matt Thompson
140bc79930
Tweak CI: Switch to Micromamba, pin to supported OpenFF Toolkit versions ( #232 )
...
* Switch to micromamba for setting up conda environment
Add boilerplate `.gitignore` file
Do not pull from non-standard labels
Install instead of update
Try to figure out why if: {{ false }} still triggers
Syntax?
Tinker
Bring in (full) mamba
Bash thing everywhere
Bring down old toolkit
Do not present un-loadable ff14SB port as available
More pins
* Drop 3.7, add 3.10
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com >
2022-09-09 17:29:32 +00:00
Mike Henry
d4e6a07d89
add back in openeye toolkit ( #226 )
2022-08-19 16:51:57 -07:00
Mike Henry
8901ec45b8
make CI work on 'main' branch
2022-08-12 15:10:23 -07:00
Mike Henry
ad63a3a5ff
Merge branch 'main' into dependabot/github_actions/codecov/codecov-action-3.1.0
2022-08-12 14:50:20 -07:00
Mike Henry
51d1802bb2
fix Error #15 : Initializing libiomp5.dylib, but found libomp.dylib already initialized.
2022-08-05 10:18:18 -07:00
Mike Henry
4834933ba4
fix syntax issues
2022-08-04 10:05:39 -07:00
Mike Henry
09c9a33eb6
test newest version of the toolkit
2022-08-04 09:59:44 -07:00
Mike Henry
6a19869112
missed a few bits on openeye removal
2022-08-01 14:54:57 -07:00
Mike Henry
2f151233ae
remove oe license check
2022-08-01 10:37:33 -07:00
dependabot[bot]
99224ac3fc
Bump codecov/codecov-action from 2.1.0 to 3.1.0
...
Bumps [codecov/codecov-action](https://github.com/codecov/codecov-action ) from 2.1.0 to 3.1.0.
- [Release notes](https://github.com/codecov/codecov-action/releases )
- [Changelog](https://github.com/codecov/codecov-action/blob/master/CHANGELOG.md )
- [Commits](https://github.com/codecov/codecov-action/compare/v2.1.0...v3.1.0 )
---
updated-dependencies:
- dependency-name: codecov/codecov-action
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com >
2022-05-16 17:51:29 +00:00
Mike Henry
e5fd0dde2f
Fix CI ( #202 )
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* Update ci.yaml
* kill CI when another job is triggered on the same PR and don't upload codecov on scheduled runs
* use cuda shim
* update torch
* update *py*torch
2022-05-16 10:50:05 -07:00
John Chodera
f4fe71a1bc
Test on Python 3.7, 3.8, 3.9
2022-04-05 21:24:26 -07:00
dependabot[bot]
ddea4f61d5
Bump codecov/codecov-action from 2.0.3 to 2.1.0 ( #179 )
...
Bumps [codecov/codecov-action](https://github.com/codecov/codecov-action ) from 2.0.3 to 2.1.0.
- [Release notes](https://github.com/codecov/codecov-action/releases )
- [Changelog](https://github.com/codecov/codecov-action/blob/master/CHANGELOG.md )
- [Commits](https://github.com/codecov/codecov-action/compare/v2.0.3...v2.1.0 )
---
updated-dependencies:
- dependency-name: codecov/codecov-action
dependency-type: direct:production
update-type: version-update:semver-minor
...
Signed-off-by: dependabot[bot] <support@github.com >
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com >
2021-11-11 02:39:13 +00:00
Mike Henry
6956b5c8a7
Merge branch 'master' into dependabot/github_actions/codecov/codecov-action-2.0.3
2021-08-26 17:32:56 -07:00
dependabot[bot]
f9d46b524c
Bump codecov/codecov-action from 1 to 2.0.3
...
Bumps [codecov/codecov-action](https://github.com/codecov/codecov-action ) from 1 to 2.0.3.
- [Release notes](https://github.com/codecov/codecov-action/releases )
- [Changelog](https://github.com/codecov/codecov-action/blob/master/CHANGELOG.md )
- [Commits](https://github.com/codecov/codecov-action/compare/v1...v2.0.3 )
---
updated-dependencies:
- dependency-name: codecov/codecov-action
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com >
2021-08-25 15:09:29 +00:00
Mike Henry
663ba4a1dd
fix dependabot so it can see our secrets
2021-07-21 09:19:23 -07:00
John Chodera
b29ace757c
Skip CHARMM conversion tests until new ParmEd is released
2021-01-26 07:48:55 -08:00
SimonBoothroyd
620543f1bd
Migrate the CI to GHA.
2021-01-23 11:03:59 +00:00
