1427
90%

Ran 26 Jun 2018 04:51PM UTC

Jobs 4

Files 48

Run time 38min

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Build # 1427

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%)

3.57 hits per line

Jobs

ID	Job ID	Ran	Coverage
1	1427.1 (PYTHON_VERSION=2.7)	26 Jun 2018 04:51PM UTC	89.17	Travis Job 1427.1
2	1427.2 (PYTHON_VERSION=3.5)	26 Jun 2018 04:52PM UTC	89.17	Travis Job 1427.2
3	1427.3 (PYTHON_VERSION=2.7)	26 Jun 2018 05:28PM UTC	89.17	Travis Job 1427.3
4	1427.4 (PYTHON_VERSION=3.5)	26 Jun 2018 05:29PM UTC	89.17	Travis Job 1427.4

Source Files on build 1427

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