Will this line... https://github.com/GilsonLabUCSD/APR/blob/7236c2471847e1b0ed3cd6081d0e26cc8aaf3394/test/test.py#L22 ...run if there is no local copy of apr.py in the current directory? Perhaps it should be ../apr.py. As a separate issue, I'm not clear what issues will be caught by doing this testing. Is it to make sure that the free energy estimate is the same if we make changes to apr.py? If that's the case, then wouldn't the test suite have to copy over new restraints.dat files to reflect the change? I'm sure I'm misunderstanding the test scenario, so can you give an example?
Will this line... https://github.com/GilsonLabUCSD/APR/blob/7236c2471847e1b0ed3cd6081d0e26cc8aaf3394/test/test.py#L22 ...run if there is no local copy of
apr.pyin the current directory? Perhaps it should be../apr.py. As a separate issue, I'm not clear what issues will be caught by doing this testing. Is it to make sure that the free energy estimate is the same if we make changes toapr.py? If that's the case, then wouldn't the test suite have to copy over newrestraints.datfiles to reflect the change? I'm sure I'm misunderstanding the test scenario, so can you give an example?