OpenOrbitalOptimizer: 0.1.0 -> 0.2.0 (#445777)

{

  stdenv,

  lib,

  fetchFromGitHub,

  cmake,

  catch2_3,

}:

stdenv.mkDerivation {

  pname = "integratorxx";

  version = "0-unstable-2025-09-09";

  src = fetchFromGitHub {

    owner = "wavefunction91";

    repo = "IntegratorXX";

    rev = "1369be58d7a3235dac36d75dd964fef058830622";

    hash = "sha256-+ZThFqJ9Z1aTpwoVIbnAZ7VkFVdHxpjpnylYVxtB6jA=";

  };

  nativeBuildInputs = [

    cmake

  ];

  cmakeFlags = [

    (lib.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

  ];

  checkInputs = [ catch2_3 ];

  doCheck = true;

  meta = {

    description = "Reusable DFT Grids for the Masses";

    homepage = "https://github.com/wavefunction91/IntegratorXX";

    license = lib.licenses.bsd3;

    platforms = lib.platforms.linux;

    maintainers = [ lib.maintainers.sheepforce ];

  };

}

  stdenv,

  lib,

  fetchFromGitHub,

  gfortran,

  cmake,

  pkg-config,

  armadillo,

  blas,

  lapack,

  libxc,

  integratorxx,

  nlohmann_json,

}:

stdenv.mkDerivation rec {

  pname = "OpenOrbitalOptimizer";

  version = "0.1.0";

  pname = "openorbitaloptimizer";

  version = "0.2.0";

  src = fetchFromGitHub {

    owner = "susilethola";

    owner = "susilehtola";

    repo = "openorbitaloptimizer";

    rev = "v${version}";

    hash = "sha256-otIs2Y79KoEL4ut8YQe7Y27LpmpId8h/X8B6GIg8l+E=";

    tag = "v${version}";

    hash = "sha256-naZwe56c1wsng4L/Q1waPiACeEiEAMhvzr5XMwC1uoY=";

  };

  nativeBuildInputs = [

    pkg-config

    cmake

    gfortran

  ];

  buildInputs = [

    armadillo

    blas

    lapack

    libxc

  ];

  outputs = [

    "out"

    "dev"

  checkInputs = [

    integratorxx

    nlohmann_json

  ];

  doCheck = true;

  # Uses a hacky python setup run by cmake, which is hard to get running

  doCheck = false;

  meta = with lib; {

  meta = {

    description = "Common orbital optimisation algorithms for quantum chemistry";

    license = [ licenses.mpl20 ];

    license = [ lib.licenses.mpl20 ];

    homepage = "https://github.com/susilehtola/OpenOrbitalOptimizer";

    platforms = platforms.linux;

    maintainers = [ maintainers.sheepforce ];

    platforms = lib.platforms.linux;

    maintainers = [ lib.maintainers.sheepforce ];

  };

}