ML/MM with GROMACS and Metatomic #197
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PicoCentauri
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pfebrer
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Dec 9, 2025
src/generate-gallery.py
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| "gallery_dirs": gallery_dir, | ||
| "write_computation_times": False, | ||
| "copyfile_regex": r".*\.(sh|xyz|cp2k|yml|yaml|jpg|jpeg|png|zip)", | ||
| "copyfile_regex": r".*\.(cp2k|jpg|jpeg|mdp|sh|yaml|yml|zip)", |
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ahh yes, sorry. I was cleaning to hard xD
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Here is the build version of the cookbook in this pull request: documentation.zip, you can view it locally by unzipping |
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Why is CI passing? Shoudln't it fail since the gromacs build on conda does not support metatomic? |
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The metatensor part is still commented out in the mdp. So far it just pure force field. |
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This is in principle complete but we have to make the GROMACS interface available.
Happy to improve if there are already comments.