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Add guide for using GauXC from C #23

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@awvwgk awvwgk commented Jan 26, 2026 •
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@awvwgk awvwgk force-pushed the gauxc-docs branch 2 times, most recently from 601b733 to 0d9fda0 Compare January 26, 2026 13:33
@awvwgk awvwgk added the documentation Improvements or additions to documentation label Jan 26, 2026
@awvwgk awvwgk self-assigned this Jan 26, 2026
@awvwgk awvwgk force-pushed the gauxc-docs branch 2 times, most recently from 29716cd to 6a7fa80 Compare January 27, 2026 10:57
@awvwgk awvwgk changed the title [WIP] standalone C driver Add guide for using GauXC from C Jan 27, 2026
@awvwgk awvwgk force-pushed the gauxc-docs branch 2 times, most recently from 1e71806 to b8a9725 Compare January 27, 2026 12:29
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kjh-giesbertz commented Jan 28, 2026

Some questions on the GauXC in C instructions

  • It feels weird to start adding MPI guards when we ask in the cmake config to set MPI off. Perhaps one could move that to the end in a subsection specifying what changes are needed for MPI?
  • I needed to comment the last 3 lines of cmake/skala-gauxc.cmake out to make the generation of build-files work, so the fix if the gau2grid::gg is not found
  • Why is the Default on the enum GauXC_AtomicGridSizeDefault?

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