push sheeet

pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch

@@ -0,0 +1,31 @@
+From 1885a2349102742e33c5c97a8ab4bcacc032fc70 Mon Sep 17 00:00:00 2001
+From: Ryan Swart <ryan@talosystems.com>
+Date: Thu, 30 Mar 2023 15:50:23 +0800
+Subject: [PATCH] fix: multicharge dep needed for static compilation
+
+---
+ config/meson.build | 8 ++++++++
+ 1 file changed, 8 insertions(+)
+
+diff --git a/config/meson.build b/config/meson.build
+index 4f76160..629fa5e 100644
+--- a/config/meson.build
++++ b/config/meson.build
+@@ -136,6 +136,14 @@ sdftd3_dep = dependency(
+ )
+ lib_deps += sdftd3_dep
+ 
++# Create multicharge library as subproject
++multicharge_dep = dependency(
++  'multicharge',
++  fallback: ['multicharge'],
++  default_options: ['default_library=static', 'api=false', 'python=false'],
++)
++lib_deps += multicharge_dep
++
+ # Create TOML Fortran as subproject
+ tomlf_dep = dependency(
+   'toml-f',
+-- 
+2.39.2
+

pkgs/development/libraries/science/chemistry/tblite/default.nix

@@ -0,0 +1,106 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  buildType ? "meson",
+  meson,
+  ninja,
+  cmake,
+  pkg-config,
+  blas,
+  lapack,
+  mctc-lib,
+  mstore,
+  toml-f,
+  multicharge,
+  dftd4,
+  simple-dftd3,
+  python3,
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
+stdenv.mkDerivation rec {
+  pname = "tblite";
+  version = "0.5.0";
+
+  src = fetchFromGitHub {
+    owner = "tblite";
+    repo = "tblite";
+    rev = "v${version}";
+    hash = "sha256-hePy/slEeM2o1gtrAbq/nkEUILa6oQjkD2ddDstQ2Zc=";
+  };
+
+  patches = [
+    ./0001-fix-multicharge-dep-needed-for-static-compilation.patch
+
+    # Fix wrong paths in pkg-config file
+    ./pkgconfig.patch
+  ];
+
+  # Python scripts in test subdirectories to run the tests
+  postPatch = ''
+    patchShebangs ./
+  '';
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optionals (buildType == "cmake") [
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+    mctc-lib
+    mstore
+    toml-f
+    multicharge
+    dftd4
+    simple-dftd3
+  ];
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  checkInputs = [
+    python3
+  ];
+
+  checkFlags = [
+    "-j1" # Tests hang when multiple are run in parallel
+  ];
+
+  doCheck = buildType == "meson";
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Light-weight tight-binding framework";
+    mainProgram = "tblite";
+    license = with licenses; [
+      gpl3Plus
+      lgpl3Plus
+    ];
+    homepage = "https://github.com/tblite/tblite";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/development/libraries/science/chemistry/tblite/pkgconfig.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/tblite/python.nix

@@ -0,0 +1,69 @@
+{
+  buildPythonPackage,
+  meson,
+  ninja,
+  pkg-config,
+  tblite,
+  numpy,
+  simple-dftd3,
+  cffi,
+  gfortran,
+  blas,
+  lapack,
+  mctc-lib,
+  mstore,
+  toml-f,
+  multicharge,
+  dftd4,
+  setuptools,
+}:
+
+buildPythonPackage {
+  inherit (tblite)
+    pname
+    version
+    src
+    meta
+    ;
+
+  nativeBuildInputs = [
+    tblite
+    meson
+    ninja
+    pkg-config
+    gfortran
+    mctc-lib
+    setuptools
+  ];
+
+  buildInputs = [
+    tblite
+    simple-dftd3
+    blas
+    lapack
+    mctc-lib
+    mstore
+    toml-f
+    multicharge
+    dftd4
+  ];
+
+  propagatedBuildInputs = [
+    tblite
+    simple-dftd3
+    cffi
+    numpy
+  ];
+
+  patches = [
+    # Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
+    ./0001-fix-multicharge-dep-needed-for-static-compilation.patch
+  ];
+
+  format = "other";
+  pythonImportsCheck = [
+    "tblite"
+    "tblite.interface"
+  ];
+  mesonFlags = [ "-Dpython=true" ];
+}