push sheeet

pkgs/development/libraries/science/chemistry/simple-dftd3/cmake.patch

@@ -0,0 +1,13 @@
+diff --git a/config/template.pc b/config/template.pc
+index 3d6efbb..e338a42 100644
+--- a/config/template.pc
++++ b/config/template.pc
+@@ -1,6 +1,6 @@
+ prefix=@CMAKE_INSTALL_PREFIX@
+-libdir=${prefix}/@CMAKE_INSTALL_LIBDIR@
+-includedir=${prefix}/@CMAKE_INSTALL_INCLUDEDIR@
++libdir=@CMAKE_INSTALL_FULL_LIBDIR@
++includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
+ 
+ Name: @PROJECT_NAME@
+ Description: @PROJECT_DESCRIPTION@

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

@@ -0,0 +1,82 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  meson,
+  ninja,
+  cmake,
+  pkg-config,
+  mctc-lib,
+  mstore,
+  toml-f,
+  blas,
+  buildType ? "meson",
+}:
+
+assert !blas.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
+stdenv.mkDerivation rec {
+  pname = "simple-dftd3";
+  version = "1.2.1";
+
+  src = fetchFromGitHub {
+    owner = "dftd3";
+    repo = "simple-dftd3";
+    tag = "v${version}";
+    hash = "sha256-c4xctcMcPQ70ippqbwtinygmnZ5en6ZGF5/v0ZWtzys=";
+  };
+
+  patches = [
+    ./cmake.patch
+  ];
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optional (buildType == "cmake") cmake;
+
+  buildInputs = [
+    mctc-lib
+    mstore
+    toml-f
+    blas
+  ];
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  cmakeFlags = [
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+  ];
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Reimplementation of the DFT-D3 program";
+    mainProgram = "s-dftd3";
+    license = with licenses; [
+      lgpl3Only
+      gpl3Only
+    ];
+    homepage = "https://github.com/dftd3/simple-dftd3";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

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

@@ -0,0 +1,58 @@
+{
+  buildPythonPackage,
+  python,
+  simple-dftd3,
+  cffi,
+  numpy,
+  toml,
+  qcengine,
+  pyscf,
+  ase,
+  pytestCheckHook,
+}:
+
+buildPythonPackage {
+  format = "setuptools";
+  inherit (simple-dftd3)
+    pname
+    version
+    src
+    meta
+    ;
+
+  # pytest is also required for installation, not only testing
+  nativeBuildInputs = [ pytestCheckHook ];
+
+  buildInputs = [ simple-dftd3 ];
+
+  propagatedBuildInputs = [
+    cffi
+    numpy
+    toml
+  ];
+
+  checkInputs = [
+    ase
+    qcengine
+    pyscf
+  ];
+
+  preConfigure = ''
+    cd python
+  '';
+
+  # The compiled CFFI is not placed correctly before pytest invocation
+  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/.
+  '';
+}