New dataset for NAMD IDWS

alchemistry / alchemtest

the simple alchemistry test set

https://alchemtest.readthedocs.io

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

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New dataset for NAMD IDWS #46

Closed jhenin closed 3 years ago

jhenin commented 3 years ago

Data is better sampled, and split into two files to test the corresponding feature of the parser.

jhenin commented 3 years ago

Now rebased on recent changes.

orbeckst commented 3 years ago

@jhenin , I echo @xiki-tempula 's request for a small test (will contribute to #50 ). You have the "fortune" to just come in when we (i.e., @xiki-tempula ) finally got around to adding minimal tests to alchemtest, too.

orbeckst commented 3 years ago

I am merging it and add tests in separate PR where I am modularizing tests a bit more.