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Add documentation to build GauXC #14

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@awvwgk awvwgk commented Nov 18, 2025 •
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  • add installation instructions for GauXC library
    • with OpenMP
    • with MPI
    • with CUDA
  • list dependencies of GauXC (libtorch, ExchCXX, IntegratorXX, HDF5, HighFive, nlohmann_json, gau2grid, BLAS, ...)
  • add instructions for obtaining checkpoints from Huggingface
  • provide minimal example on how to use GauXC Skala library
  • add instructions on using s-dftd3 library for evaluating dispersion correction for Skala

@awvwgk awvwgk self-assigned this Nov 18, 2025
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