Buckingham Potential - Githubissues

arm61 / pylj

Teaching Utility for Classical Atomistic Simulation.

https://pythoninchemistry.org/pylj

MIT License

29 stars 20 forks source link

Buckingham Potential #36

Closed symmy596 closed 5 years ago

symmy596 commented 5 years ago

This is a small update.

Buckingham potential added to the forcefields module
Removed the "hard coded" constants and forcefield tags that were used in most functions. This will allow further forcefields to be added in a fairly quick manner.
Tests have been added for the Buckingham function in the forcefields module.
Tests have been updated throughout to account for the removal of hard coded constants/forcefield.

coveralls commented 5 years ago

Pull Request Test Coverage Report for Build 284

18 of 26 (69.23%) changed or added relevant lines in 4 files are covered.
15 unchanged lines in 2 files lost coverage.
Overall coverage decreased (-1.2%) to 78.992%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
pylj/md.py	8	16	50.0%
<!--	Total:	18	26	69.23%	-->

Files with Coverage Reduction	New Missed Lines	%
pylj/pairwise.py	7	62.22%
pylj/md.py	8	77.98%
<!--	Total:	15		-->

Totals
Change from base Build 273:	-1.2%
Covered Lines:	245
Relevant Lines:	309

💛 - Coveralls