arm61 / pylj

Teaching Utility for Classical Atomistic Simulation.
https://pythoninchemistry.org/pylj
MIT License
29 stars 21 forks source link

1.1 #28

Closed arm61 closed 6 years ago

arm61 commented 6 years ago

This adds the ability to customise the potential model (currently we only support forcefields that take two variables). Also there is now less reliance on the compiled modules

coveralls commented 6 years ago

Pull Request Test Coverage Report for Build 158


Changes Missing Coverage Covered Lines Changed/Added Lines %
pylj/md.py 6 12 50.0%
pylj/util.py 2 8 25.0%
pylj/pairwise.py 37 56 66.07%
<!-- Total: 50 81 61.73% -->
Files with Coverage Reduction New Missed Lines %
pylj/sample.py 2 100.0%
<!-- Total: 2 -->
Totals Coverage Status
Change from base Build 135: -5.3%
Covered Lines: 249
Relevant Lines: 309

💛 - Coveralls
arm61 commented 6 years ago

This most recent push gets rid of the need for only 2 constants