Adding another mbar parsing test to increase coverage in alchemlyb

alchemistry / alchemtest

the simple alchemistry test set

https://alchemtest.readthedocs.io

BSD 3-Clause "New" or "Revised" License

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Adding another mbar parsing test to increase coverage in alchemlyb #22

Closed brycestx closed 6 years ago

brycestx commented 6 years ago

This PR adds Bace solvated vdw output files from a perturbation that was improperly prepared and has large energies and NaN's at endpoints. The purpose of this example is to increase coverage of tests in Alchemlyb alchemistry/alchemlyb#51.