push sheeet

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" ];
+}