trexio-hs

Haskell bindings for the TREXIO library for reading, writing and storing wave function data in quantum chemistry and solid state physics. For the original C-API see https://github.com/TREX-CoE/trexio

Usage

To build the Haskell bindings, the C library and headers need to be installed on your system and found by Cabal. If they are in an exotic location, you may pass --extra-lib-dirs= and --extra-include-dirs to cabal.

Nix

If you're using Nix, you can include these bindings as an overlay, e.g. such a flake.nix:

{
  description = "My Haskell project with TREXIO";

  inputs = {
    nixpkgs.url = "github:NixOS/nixpkgs";
    trexio-hs.url = "github:TREX-CoE/trexio-hs";
  };

  outputs = 
  let system = "x86_64-linux";
      pkgs = import nixpkgs {
        inherit system;
        overlays = [ trexio-hs.overlays.default ];
      };
  in {
    packages."${system}".default = pkgs.haskellPackages.callCabal2Nix
      "my-project" ./. { };
  };
}

Of course, you can also simply build the project via nix build github:TREX-CoE/trexio-hs.

Cabal

This package is on Hackage: https://hackage.haskell.org/package/trexio-hs With plain nix, simply include trexio-hs in your build-depends field in your cabal-file.

Documentation

Please have a look at the Haddocks. Build them via cabal haddock. You may also have a look at Hackage.