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conda-forge / ambertools-feedstock

A conda-smithy repository for ambertools.
BSD 3-Clause "New" or "Revised" License
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Build with dftbplus, xtb, deepmd-kit #142

Open njzjz opened 5 months ago

njzjz commented 5 months ago

Comment:

AmberTools 24 supports QM/MM calculation with the external packages dftbplus, xtb, deepmd-kit. All of them are available on the conda-forge. I am wondering if ambertools on conda-forge could support them, so users can easily install and use these features.

My concerns:

  1. The deepmd-kit package requires tensorflow (and will require pytorch in the future version), which is too heavy for users. Alternatively, we may have both builds that enable and disable the features, like MPI.
  2. The xtb package on conda-forge doesn't contain Fortran modules. I haven't made it work: https://github.com/conda-forge/xtb-feedstock/pull/34
mattwthompson commented 5 months ago

IMHO these shouldn't be bundled with a vanailla conda install ambertools install

Does AmberTools need to be built with these, or can they just be installed by the user later when needed?

dacase commented 5 months ago

I agree with Matt: the dftb, xtb and DeepMD kits are very specialized, and people that want that capability should download the source code version and install things that way.