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Add NAMD IDWS dataset #43

Merged
merged 3 commits into from
Jun 14, 2021
Merged

Add NAMD IDWS dataset #43

merged 3 commits into from
Jun 14, 2021

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jhenin
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@jhenin jhenin commented Jun 11, 2021

In support of PR alchemistry/alchemlyb#135

@orbeckst please have a look. Thanks!

@orbeckst orbeckst self-assigned this Jun 11, 2021
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orbeckst approved these changes Jun 11, 2021
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LGTM, minor suggestions which you can accept & add to the PR if you like.

I also built the docs locally and everything renders nicely.

src/alchemtest/namd/access.py Outdated Show resolved Hide resolved
src/alchemtest/namd/idws/descr.rst Outdated Show resolved Hide resolved
jhenin and others added 2 commits June 12, 2021 09:31
@jhenin @orbeckst
Use explicit data file name
0656884 
per Oliver's suggestion

Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
@jhenin @orbeckst
Mention theoretical deltaG
ef615ea 
per Oliver's suggestion

Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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jhenin commented Jun 12, 2021

Thanks for the suggestions @orbeckst ! Good to go as far as I'm concerned.

@orbeckst orbeckst merged commit c8bd366 into alchemistry:master Jun 14, 2021
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Thank you!

@orbeckst orbeckst mentioned this pull request Jun 14, 2021
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