13 Commits

Author	SHA1	Message	Date
John Chodera	2ab75f849e	Migrate GAFF to amber/gaff/{ffxml,dat}	2019-11-29 18:02:43 -05:00
John Chodera	c85f458105	Update AMBER force fields with AmberTools 19.9	2019-11-29 16:32:10 -05:00
John Chodera	89b1328b5a	Update generators and setup.py	2019-11-29 11:58:40 -05:00
John Chodera	862a3dcf10	Update test environment.	2019-10-29 22:11:21 -07:00
John Chodera	cb3efa0b9f	Upadate paths	2019-10-26 20:21:50 -07:00
John Chodera	be575a6250	Fix issues with tests	2019-10-26 19:43:47 -07:00
John Chodera	8d5bdee59d	Update to MolSSI cookiecutter	2019-10-26 18:55:15 -07:00
jchodera	059ab28cdf	Add ambertools dependency; remove build-time dependencies	2017-09-29 17:26:10 -04:00
John Chodera	db415b6768	Try to get tests to run on travis	2017-06-23 23:17:36 -04:00
John Chodera	a50fba557f	Update setup to install tests subpackage	2017-06-23 22:48:34 -04:00
John Chodera	eb66ee4dcb	AMBER installation works; added tests	2017-06-23 22:27:50 -04:00
John Chodera	f4e0a908d1	Fix typo	2017-06-23 15:03:52 -04:00
John Chodera	2ee2b22ed6	Initial draft of setup.py and autodiscovery	2017-06-23 14:57:03 -04:00