Unverified Commit 1517ed31 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

simple-dftd3 and dftd4 fixes and python bindings (#449145)

parents 9bfda15c 2eb657f1

pkgs/by-name/df/dftd4/python.nix

0 → 100644
+45 −0
Original line number Diff line number Diff line 
{

  buildPythonPackage,

  meson-python,

  ninja,

  setuptools,

  pkg-config,

  dftd4,

  cffi,

  numpy,

}:



buildPythonPackage {

  inherit (dftd4)

    pname

    version

    src

    meta

    ;



  pyproject = true;



  buildInputs = [ dftd4 ];



  nativeBuildInputs = [

    pkg-config

    ninja

  ];



  build-system = [

    meson-python

    setuptools

  ];



  dependencies = [

    cffi

    numpy

  ];



  preConfigure = ''

    cd python

  '';



  pythonImportsCheck = [ "dftd4" ];

  doCheck = true;

}

pkgs/by-name/li/libxc/package.nix

+1 −0
Original line number Diff line number Diff line
@@ -49,6 +49,7 @@ stdenv.mkDerivation rec { 
  '';



  cmakeFlags = [

    "-DCMAKE_POLICY_VERSION_MINIMUM=3.5"

    "-DENABLE_FORTRAN=ON"

    "-DBUILD_SHARED_LIBS=ON"

    "-DENABLE_XHOST=OFF"

pkgs/by-name/pc/pcmsolver/package.nix

+4 −1
Original line number Diff line number Diff line
@@ -45,7 +45,10 @@ stdenv.mkDerivation rec { 
  # Required for build with gcc-14

  env.NIX_CFLAGS_COMPILE = "-std=c++14";



  cmakeFlags = [ "-DENABLE_OPENMP=ON" ];

  cmakeFlags = [

    "-DENABLE_OPENMP=ON"

    "-DCMAKE_POLICY_VERSION_MINIMUM=3.5"

  ];



  hardeningDisable = [ "format" ];

pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix

+11 −0
Original line number Diff line number Diff line 
{

  buildPythonPackage,

  python,

  simple-dftd3,

  cffi,

  numpy,
@@ -44,4 +45,14 @@ buildPythonPackage { 
  preCheck = ''

    find . -name "_libdftd3*" -exec cp {} ./dftd3/. \;

  '';



  pythonImportsCheck = [ "dftd3" ];

  doCheck = true;



  # Parameters need to be present in the python site packages directory, but they

  # are originally only present in the fortran package. This is a consequence of

  # building the python bindings separately from the fortran library.

  postInstall = ''

    ln -s ${simple-dftd3}/share/s-dftd3/parameters.toml $out/${python.sitePackages}/dftd3/.

  '';

}

pkgs/top-level/python-packages.nix

+4 −0
Original line number Diff line number Diff line
@@ -3653,6 +3653,10 @@ self: super: with self; { 














  dfdiskcache = callPackage ../development/python-modules/dfdiskcache { };



























  dftd4 = callPackage ../by-name/df/dftd4/python.nix {













    inherit (pkgs) dftd4;













  };



























  diagrams = callPackage ../development/python-modules/diagrams { };





























  diceware = callPackage ../development/python-modules/diceware { };