32 Commits

Author	SHA1	Message	Date
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
John Chodera	9356e9a178	Fix error in build.sh	2017-04-23 23:26:33 -04:00
jchodera	2bcb87ed9f	Update recipe	2017-04-17 14:07:14 -04:00
jchodera	2a590b23e4	Add travis boilerplate	2017-04-17 13:48:10 -04:00