H2S molecule added to test/data/molecule

SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

GNU General Public License v3.0

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H2S molecule added to test/data/molecule #56

Closed huynmela closed 6 years ago

coveralls commented 6 years ago

Pull Request Test Coverage Report for Build 23

0 of 0 changed or added relevant lines in 0 files are covered.
No unchanged relevant lines lost coverage.
Overall coverage remained the same at 56.016%

Totals
Change from base Build 19:	0.0%
Covered Lines:	717
Relevant Lines:	1280

💛 - Coveralls

SimonEnsemble commented 6 years ago

@huynmela please add Lennard-Jones parameters to UFF.csv too.

SimonEnsemble commented 6 years ago

@huynmela to check plz look at bond distances and compare with article. i.e. load in the molecule and do norm(molecule.atoms[1].x - molecule.atoms[2].x)