endstate_correction.tests.test_endstate_correction

Unit and regression test for the endstate_correction package.

Functions

save_pickle_results
test_ALL_protocol	Perform uni- and bidirectional FEP and NEQ & SMC protocol
test_FEP_protocol	Perform FEP uni- and bidirectional protocol
test_NEQ_protocol	Perform NEQ uni- and bidirectional protocol
test_SMC_protocol	Perform unidirectional SMC protocol
test_each_protocol	Test FEP and NEQ uni- and bidirectional protocols separately
test_endstate_correction_imported	Sample test, will always pass so long as import statement worked.
test_smc_arguments	Test if ValueError is raised when protocol length and number of resampling steps are not a multiple factor of 10