Add tests for solvent writers
martimunicoy opened this issue · comments
Martí Municoy commented
Description
The classes that write solvent templates need to be tested. We can start by adding a test for the new OPLSOBC
. Besides, a test for the OBC2
should also be added.
Martí Municoy commented
Support
I attach the templates to be used as reference when validating OPLSOBC
: OBC_for_OPLS_test.zip
Laura Malo commented
To validate OPLOBC
template writer:
from peleffy.tests.test_solvent import TestSolvent
test = TestSolvent()
test.test_OBCOPLS_writer()