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Download Gromacs mdp and gro files #13

Merged
merged 3 commits into from
Apr 5, 2022
Merged

Download Gromacs mdp and gro files #13

merged 3 commits into from
Apr 5, 2022

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pierrepo
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The PR allows to download Gromacs input files, especially .mdp and .gro files from Zenodo.

@pierrepo pierrepo requested a review from j0kaso February 17, 2022 20:43
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We used here the Pooch library to handle the download part. Pooch has some interesting features:

  • It downloads a file and compare it to a MD5 hash.
  • If the same script is re-run, it does not download the file once again if the MD5 hash matches the one of the local file.

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Last commit should fix #13.

@pierrepo pierrepo mentioned this pull request Mar 14, 2022
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@j0kaso j0kaso merged commit 7779d29 into main Apr 5, 2022
@j0kaso j0kaso deleted the download-mdp-gro-files branch April 5, 2022 09:18
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@pierrepo @j0kaso