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Ran 26 Jun 2018 05:29PM UTC

Files 48

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Committed 26 Jun 2018 04:41PM UTC coverage: 89.168% (+0.1%) from 89.036%

Job # PYTHON_VERSION=3.5

Build Type

push

travis-ci

Committed by

justinGilmer

Commit Message

Energy minimization using openmm (#416)

* Energy minimization using openmm

* Include ffxml file for testing

* Fix get_by_symbol bugs in compound.py

* Include xml files for testing

* Remove old commented lines

* Some pep8 fixes

* autopep8 level 2 aggressive fixes

* Change default for scale_torsions and scale_epsilon, move foyer import to top of

* Fix spacings/indentation, eliminate old code from reverse mapping, update docstring for supported dihedrals

* Extraneous spaces

* Fix except error syntax

* Fix nits with import statemetns

* Update logic wiht passing forcefields to energy_minimize

* UPdate if statements so only one energy minimization routine is called

* Update test to account for new energy minimization logic and how forcefields are found

* Change energy_minimization_openmm test to look for the oplsaa forcefield shipped with foyer

* Remove unnecessary oplsaa.xml from utils/reference

* Revert manifest now that .xml files unnecessary

* Small xml file for testing

* Add energy minimization test that uses xml file

Coverage Stats

2667 of 2991 relevant lines covered (89.17%)

0.89 hits per line

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