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update example runinput.yml file from docs #206

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orbeckst opened this issue Apr 1, 2022 · 1 comment

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orbeckst commented Apr 1, 2022 •

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@EliasCoba reports that the runinput.yml from https://mdpow.readthedocs.io/en/latest/init.html, in the section "2.3. Tutorial: Using the mdpow scripts to compute log POW of benzene", there is an hyperlink to a benzene.yml file using watermodel keyword. — #112 (comment)

TODO: replace watermodel with solventmodel

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orbeckst commented Jun 22, 2022

Instead of shipping the yml file with the docs, we should link it to the raw file on GitHub under the appropriate release tag, eg https://github.com/Becksteinlab/MDPOW/raw/release-0.8.0/doc/examples/benzene.yml (and the file in doc/example should be updated to contain everything that https://github.com/Becksteinlab/MDPOW/blob/release-0.8.0/mdpow/templates/runinput.yml has)

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