{"push_id":665316758,"size":12,"distinct_size":12,"ref":"refs/heads/gromacs_support","head":"14b4f05a6d00b7aa7a16fe3ed65ba7762bd04920","before":"c5b3f2679cacec5fedc0bdbfcedfbb659a6bac50","commits":[{"sha":"692dbecf789831794cc2d9498efbaa3a4ef4ef6e","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Merge pull request #1 from leeping/gromacs_support\n\nOpenMM radians; factors of 2","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/692dbecf789831794cc2d9498efbaa3a4ef4ef6e"},{"sha":"af9554c30b922061630e67ba7f31dc27bb9f158f","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Merge pull request #2 from leeping/gromacs_support\n\nDHFR-gas works; separate list of improper and proper periodic torsion","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/af9554c30b922061630e67ba7f31dc27bb9f158f"},{"sha":"81d148ac6c5acbb66bace6ad411f0136a462ae7a","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Change all uses of radians for dihedral phase and angle equilibrium value in the\nCHARMM and Amber parsers into degrees to match up with both the docstrings and\nthe current Gromacs efforts.  This fixes a couple bugs and makes the behavior\nconsistent with the documentation.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/81d148ac6c5acbb66bace6ad411f0136a462ae7a"},{"sha":"2c61d9235d961daccc5306f07e5e8a1d234777fe","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Get rid of GromacsParameterSet (wrap all of the functionality into\nParameterSet), and fix a few more radian/degree confusions in the OpenMM system\ncreation routines.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/2c61d9235d961daccc5306f07e5e8a1d234777fe"},{"sha":"2dd2ec01634a3dc0d2b227dbd894324233a2e8b7","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Change some of the behavior of the treatment of improper periodic types to what\nLee-Ping used, since he validated his approach and I don't feel comfortable that\nmine is correct.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/2dd2ec01634a3dc0d2b227dbd894324233a2e8b7"},{"sha":"d4da8f0e5ad9e9f3b9fcdf55f2979f8f137658d3","author":{"email":"b4d0c8e3b105cbb679f289a251f7957abdcde1ed@gmail.com","name":"David L. Mobley"},"message":"Update __init__.py\n\nCurrent __init__.py fails if GMXDATA or GMXBIN is defined since _testdir is never defined.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/d4da8f0e5ad9e9f3b9fcdf55f2979f8f137658d3"},{"sha":"be1570cd4f835ff097e4eec7087080e9e1ca53c8","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"add a whole bunch of gromacs energy tests with OpenMM that Lee-Ping validated\nagainst Gromacs itself.  This adds most of the tests, but disables two of the\nbig ones for Travis-CI due to time constraints.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/be1570cd4f835ff097e4eec7087080e9e1ca53c8"},{"sha":"e3aee59681e5efed538b9f38bd4fe383514c2b78","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Merge pull request #4 from davidlmobley/patch-1\n\nUpdate __init__.py","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/e3aee59681e5efed538b9f38bd4fe383514c2b78"},{"sha":"402aa3e6c7d75587fc583834a5275e349d6c48e6","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Add a ParameterSet constructor from Structure\n\n- You can call ``ParameterSet.from_structure(struct)`` to get a ``ParameterSet``\n  with all of the parameters defined in a Structure\n\n- Also loosen some of the tolerances on the tests due to the fact that in Amber\n  we now go from radians to degrees to radians again and our floating point\n  comparisons are no longer exact.\n\n- Mark angle terms we *know* to have Urey-Bradleys (i.e., because they came from\n  CHARMM) with the 'funct=5' flag.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/402aa3e6c7d75587fc583834a5275e349d6c48e6"},{"sha":"4684cc73577c14e086cab96957d835efcc5058bf","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Merge branch 'gromacs_support' of github.com:/swails/ParmEd into gromacs_support","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/4684cc73577c14e086cab96957d835efcc5058bf"},{"sha":"0e4448a848411439f99c6281e599a7aeadcb3e5a","author":{"email":"fbb96322dd78528f153a41331f8a93f60dcaefe6@gmail.com","name":"Jason Swails"},"message":"Populate the atom_types dict as well.","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/0e4448a848411439f99c6281e599a7aeadcb3e5a"},{"sha":"14b4f05a6d00b7aa7a16fe3ed65ba7762bd04920","author":{"email":"9bf14106d0d89004908089a312903716a482a7c2@stanford.edu","name":"Lee-Ping"},"message":"Merge branch 'gromacs_support' of github.com:swails/ParmEd into gromacs_support","distinct":true,"url":"https://api.github.com/repos/leeping/ParmEd/commits/14b4f05a6d00b7aa7a16fe3ed65ba7762bd04920"}]}