Matthew W. Thompson
fe720f2da7
Switch back to codecov
2022-09-14 10:40:57 -05:00
Matthew W. Thompson
82e7f2e500
Debug
2022-09-13 16:56:27 -05:00
Matthew W. Thompson
6f2d2692e2
Merge branch 'coverage' into fix-toolkit-tests
2022-09-13 16:46:42 -05:00
Matthew W. Thompson
d5eb9dfa99
Try directly uploading coverage report
2022-09-13 16:31:36 -05:00
Matthew W. Thompson
0b7bb9fe78
Track duration of longest 20 tests
2022-09-09 19:02:01 -05:00
Matthew W. Thompson
6dc6e605cc
Merge remote-tracking branch 'upstream/main' into fix-toolkit-tests
2022-09-09 12:34:31 -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
Matthew W. Thompson
1caf662553
Merge remote-tracking branch 'upstream/fix-toolkit-tests' into fix-toolkit-tests
2022-09-09 11:10:57 -05:00
Matthew W. Thompson
1124fc6fe8
Merge branch 'no-symlink' into fix-toolkit-tests
2022-09-09 11:10:19 -05:00
Matthew W. Thompson
e5e0f194eb
Soft import whatever units module is used by the toolkit
2022-09-06 14:42:04 -05:00
Matthew W. Thompson
99aa52121b
Update package installation in CI
2022-08-30 09:38:16 -05:00
Mike Henry
eaf7806827
add back in espaloma
2022-08-23 12:54:54 -07:00
Mike Henry
bfad5e85ba
Merge branch 'main' into fix-toolkit-tests
2022-08-19 16:53:17 -07:00
Mike Henry
d4e6a07d89
add back in openeye toolkit ( #226 )
2022-08-19 16:51:57 -07:00
Matthew W. Thompson
dbb7fa1817
Do not install Espaloma
2022-08-15 08:14:13 -05:00
Matthew W. Thompson
c523e36503
Debug, add boilerplate .gitignore
2022-08-10 17:27:13 -05:00
Mike Henry
ecfa15e34e
pull espaloma from conda-froge
2022-08-04 10:00:51 -07:00
John Chodera
364c8e3200
Merge pull request #220 from openmm/feat/remove_openeye_check
...
remove oe license check
2022-08-02 14:05:08 -07:00
Mike Henry
6a19869112
missed a few bits on openeye removal
2022-08-01 14:54:57 -07:00
Mike Henry
3adb413691
Merge branch 'master' into toolkit-update
2022-07-12 13:53:55 -07:00
John Chodera
b8cd9a0175
Test against espaloma master to see if bugfix addresses test failure
2022-07-12 00:44:31 -04:00
Mike Henry
e5fd0dde2f
Fix CI ( #202 )
...
* 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
617c5d9315
Update to espaloma-0.2.2
2022-04-05 20:32:42 -07:00
Matthew W. Thompson
bbddefb278
Merge remote-tracking branch 'upstream/master' into toolkit-update
2022-03-28 11:26:47 -05:00
Matthew W. Thompson
2195abab82
Update SMIRNOFFTemplateGenerator for toolkit API breaks
2022-03-28 11:25:52 -05:00
John Chodera
1dab2f1151
Ensure we use a sufficiently recent qcportal
2021-12-20 17:41:20 -08:00
John Chodera
94d86fa77c
Update conda env to test against espaloma master
2021-11-14 16:32:45 +01:00
John Chodera
d06c944284
Add qcportal to conda env requirements, since espaloma seems to require it?
2021-10-28 23:27:15 -07:00
John Chodera
f7d0142381
Fix indentation in test environment YAML
2021-10-28 22:18:42 -07:00
John Chodera
5597b73150
Fix test env YAML
2021-10-28 22:16:40 -07:00
John Chodera
243709b15f
Initial implementation of EspalomaTemplateGenerator and unit tests
2021-10-28 22:11:59 -07:00
John Chodera
534bd4ee34
Update all simtk.openmm -> openmm and simtk.unit -> openmm.unit imports for OpenMM 7.6; pin to >=7.6
2021-08-27 17:48:27 -07:00
SimonBoothroyd
620543f1bd
Migrate the CI to GHA.
2021-01-23 11:03:59 +00:00
SimonBoothroyd
7c0e2a0e96
Migrate to the conda-forge openff-toolkit package.
2021-01-21 09:44:19 +00:00
John Chodera
1ac495ab8e
Use new openforcefield 0.7.1 API for finding force fields
2020-07-21 17:31:28 -07:00
John Chodera
d3430010b7
Update to use openmm 7.4.2 rc in build
2020-05-17 17:32:53 -07:00
John Chodera
0e02ae8173
Fix miniconda paths
2020-05-17 17:30:59 -07:00
John Chodera
f18af600df
Use openeye toolkits to speed up tests
2020-01-05 18:08:17 -08:00
John Chodera
6e610a4de5
Use https://github.com/openmm/openmm/pull/2511 fix on travis
2020-01-05 16:38:17 -08:00
John Chodera
b11db2098a
Update tests for SystemGenerator
2020-01-04 16:57:06 -08:00
John Chodera
86967c642c
Update requirements to openmm >=7.5.0 for smirnoff updates
2020-01-04 16:06:30 -08:00
John Chodera
b7ab3fa893
Cleanup
2019-12-21 19:28:35 -05:00
John Chodera
3f880ac840
Allow osx tests by backing off on required AmberTools version
2019-11-30 10:33:20 -05:00
John Chodera
e884280d5d
GAFFTemplateGenerator tests pass locally!
2019-11-29 21:36:34 -05:00
John Chodera
86002b5278
Draft GAFFTemplateGenerator migrated from perses branch
2019-11-23 21:39:10 -05:00
John Chodera
862a3dcf10
Update test environment.
2019-10-29 22:11:21 -07:00
John Chodera
73b0ffea3e
Relax ambertools dependency to allow both linux and osx for now
2019-10-26 19:01:11 -07:00
John Chodera
8d5bdee59d
Update to MolSSI cookiecutter
2019-10-26 18:55:15 -07:00
John Chodera
9a0515e560
Add Python 3.7 support
2019-01-02 13:22:50 -08:00
John Chodera
2adb1a670d
In process of updating to AmberTools 18 [incomplete]
2018-08-19 13:47:13 -07:00
