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53 Commits

Author SHA1 Message Date
Matthew W. Thompson
d5eb9dfa99 Try directly uploading coverage report 2022-09-13 16:31:36 -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
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
John Chodera
a72f644de6 Require parmed in recipe 2017-11-19 18:36:47 -05:00
John Chodera
f57b02e3df Update yaml install and travis 2017-11-19 14:40:18 -05:00
jchodera
bb694fe9a4 Add NetworkX 2017-10-05 15:29:41 -04:00
jchodera
80dbe50c6b Install parmed from git 2017-09-29 20:11:12 -04:00
jchodera
05e9d95947 Add lxml dependency 2017-09-29 20:00:20 -04:00
jchodera
47a260064a Install pyyaml 2017-09-29 19:38:42 -04:00
jchodera
d4da0382d0 Use ambertools 17 2017-09-29 18:14:57 -04:00
jchodera
62ea34f31e Install ambermini instead of ambertools since ambertools appears to be broken. 2017-09-29 18:04:50 -04:00
jchodera
059ab28cdf Add ambertools dependency; remove build-time dependencies 2017-09-29 17:26:10 -04:00
jchodera
642c5d3f29 Update travis and conda-recipe 2017-09-29 17:24:47 -04:00
John Chodera
7b0d424f2c Update meta.yaml 2017-06-23 23:48:16 -04:00
John Chodera
db415b6768 Try to get tests to run on travis 2017-06-23 23:17:36 -04:00
John Chodera
eb66ee4dcb AMBER installation works; added tests 2017-06-23 22:27:50 -04:00