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include Amber FEP test data #5

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orbeckst opened this issue Oct 19, 2017 · 1 comment
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include Amber FEP test data #5

orbeckst opened this issue Oct 19, 2017 · 1 comment
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@shuail
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release 0.2.0

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orbeckst commented Oct 19, 2017 •
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In order to implement a parser for Amber FEP alchemistry/alchemlyb#10 we need to have a test data set.

alchemistry/alchemlyb#10 has a zip file from Ross Walker attached, which would need to be evaluated for its suitability.
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shuail commented Oct 31, 2017

@orbeckst add amber TI output files in the database (simple small molecule perturbation in water) and create a pull request

@shuail shuail mentioned this issue Oct 31, 2017
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orbeckst pushed a commit that referenced this issue Nov 1, 2017
@shuail @orbeckst
add amber TI energy output files for testing (#6)
c6b0722 
* add amber TI output file for testing
* modify the MANIFEST.in to include the amber energy output files
* add license info in amber descr.rst file and clean up the empty line
* update the docs folder with amber dataset info
* fixes #5
@orbeckst orbeckst mentioned this issue Nov 11, 2017
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@orbeckst orbeckst added this to the release 0.2.0 milestone Jan 17, 2018
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