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[WIP] Basic C API for GauXC #172

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[WIP] Basic C API for GauXC #172

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@awvwgk awvwgk commented Jan 19, 2026

  • GauXC::Molecule in gauxc/molecule.hpp
  • GauXC::Atom in gauxc/atom.hpp
  • GauXC::BasisSet in gauxc/basisset.hpp (double only)
  • GauXC::Shell in gauxc/shell.hpp
    • set_shell_tolerance method
  • GauXC::RuntimeEnvironment and GauXC::DeviceRuntimeEnvironment
    • set_buffer, comm_rank, comm_size
  • GauXC::AtomicGridSizeDefault, GauXC::PruningScheme, GauXC::RadialQuad in gauxc/enum.hpp
  • GauXC::MolGridFactory
    • create_default_molgrid
  • GauXC::MolGrid
  • GauXC::ExecutionSpace in gauxc/enum.hpp
  • GauXC::LoadBalancerFactory
    • get_shared_instance method
  • GauXC::MolecularWeightsFactory
    • get_instance method
  • GauXC::MolecularWeightsSettings
  • GauXC::functional_type (from ExchCXX)
  • GauXC::XCIntegratorFactory
    • get_instance method
    • provide default matrix type implementation for C
  • GauXC::XCIntegrator
    • eval_exc, eval_exc_vxc, etc. methods

Closes #171

@awvwgk awvwgk self-assigned this Jan 19, 2026
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Basic C API

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