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HaoZeke
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HaoZeke
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Awesome, thanks @PicoCentauri
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We have to add the recent changes like variants before we release |
Yup and get these on the channel (would be OK being a recipe maintainer BTW?) |
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Yes sure. |
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| cmake .. \ | ||
| -DCMAKE_PREFIX_PATH="$CMAKE_PREFIX_PATH" \ | ||
| -DTorch_DIR=$TORCH_PREFIX \ | ||
| -DGMX_METATOMIC=AUTO |
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What does AUTO means in this case? In general, I don't think parity with nnpot should be a goal for us. We can take some inspiration from them, but we can do our own thing if it is better.
Do other "plugins" to GROMACS use a similar pattern?
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Auto just means if the dependencies are present we enable it.. I think for now we can merge this and handle it in a follow up.
| on a subgroup (ML/MM) with interatomic potentials in the metatomic format. | ||
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| How to install the code | ||
| ^^^^^^^^^^^^^^^^^^^^^^^ |
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Could you add a section on how to get the code from conda, and how to pick the correct build?
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Yes same as for lammps. I will ad tomorrow
Co-authored-by: Guillaume Fraux <guillaume.fraux@epfl.ch>
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Added installation instructions for the GROMACS engine.
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