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alchemistry / alchemtest

the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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add amber TI energy output files for testing #6

Closed shuail closed 6 years ago

shuail commented 6 years ago

Fixes #5.

  1. add amber TI output files to test the alchemlyb
  2. modify the MANIFEST.in file to include the .out format (amber output file)
orbeckst commented 6 years ago

I updated your comment so that it references #5, the issue that this PR is solving. I will review, hopefully today.

( @dotsdl just in case you have a spare moment and want to do something completely different: I'd be more than happy to have your input, too )

orbeckst commented 6 years ago

I am waiting on PR #7 to be approved. I will then ask you to pick a license for this dataset from recommended open licenses (preferrably CC0 or CC-BY).

shuail commented 6 years ago

@orbeckst just updated the license info and amber info under docs folder according to the previous comments.

orbeckst commented 6 years ago

Thanks @shuail , merged. (I squashed all your commits into a single one because in this case all commits belonged together and it gets rid of micro-commits such as "fixed typos".)