Unit Tests:
I added few different unit tests. 4 different simulation ones (quench, anneal, with and without hydrogen atoms)
6 of them focus on system initialization processes such as building up polymers, testing the results of random_sequence when giving a para ratio.
There are a few place holder ones such as test_pditest_gaff and test_opls, but this should be enough to get started and help out with further development.
GAFF:
I just copied over the entire gaff.xml file from the GAFF_foyer repo into the forcefields directory. Foyer will look for this file rather than using GAFF_foyer via a plugin. I removed the GAFF_foyer installation steps from the the README.
Unit Tests: I added few different unit tests. 4 different simulation ones (quench, anneal, with and without hydrogen atoms) 6 of them focus on system initialization processes such as building up polymers, testing the results of random_sequence when giving a para ratio.
There are a few place holder ones such as
test_pditest_gaffandtest_opls, but this should be enough to get started and help out with further development.GAFF: I just copied over the entire
gaff.xmlfile from the GAFF_foyer repo into theforcefieldsdirectory. Foyer will look for this file rather than using GAFF_foyer via a plugin. I removed the GAFF_foyer installation steps from the the README.