cpcm-x: init at 1.1.0

2026-06-22 13:45:59 +00:00
parent 0856fdbe31
commit 76aa5f0129
2 changed files with 122 additions and 0 deletions
@@ -0,0 +1,15 @@
+diff --git a/config/config.cmake.in b/config/config.cmake.in
+index e5e4f6b..d41c070 100644
+--- a/config/config.cmake.in
+++ b/config/config.cmake.in
+@@ -23,6 +23,10 @@ if(NOT TARGET "@PROJECT_NAME@::@PROJECT_NAME@")
+ 
+   include(CMakeFindDependencyMacro)
+ 
+  if(NOT TARGET "numsa::numsa")
+    find_dependency("numsa" REQUIRED)
+  endif()
+
+   if(NOT TARGET "mctc-lib::mctc-lib")
+     find_dependency("mctc-lib" REQUIRED)
+   endif()
@@ -0,0 +1,107 @@
+{
+  lib,
+  stdenv,
+  fetchFromGitHub,
+
+  buildType ? "meson",
+
+  gfortran,
+  pkg-config,
+  python3,
+  meson,
+  ninja,
+  cmake,
+
+  # buildInputs
+  blas,
+  lapack,
+  test-drive,
+
+  # propagatedBuildInputs
+  mctc-lib,
+  numsa,
+  toml-f,
+
+  nix-update-script,
+}:
+
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+stdenv.mkDerivation (finalAttrs: {
+  pname = "cpcm-x";
+  version = "1.1.0";
+  __structuredAttrs = true;
+  strictDeps = true;
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = "CPCM-X";
+    tag = "v${finalAttrs.version}";
+    hash = "sha256-FyPUECbcqUHoGq1LASvPF4qSUKQ5N/y1itq8e2wGliE=";
+  };
+
+  patches = [
+    # The installed CMake package config links numsa::numsa transitively but
+    # never re-discovers it, so consumers fail with "target numsa::numsa not
+    # found". Add the missing find_dependency call.
+    ./cmake-config-find-numsa.patch
+  ];
+
+  postPatch = ''
+    substituteInPlace config/install-mod.py \
+      --replace-fail "/usr/bin/env python" "${lib.getExe python3}"
+  '';
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  nativeBuildInputs = [
+    gfortran
+    pkg-config
+    python3
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optionals (buildType == "cmake") [
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+    # only needed to build the bundled test suite
+    test-drive
+  ];
+
+  propagatedBuildInputs = [
+    mctc-lib
+    numsa
+    toml-f
+  ];
+
+  doCheck = true;
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  passthru.updateScript = nix-update-script { };
+
+  meta = {
+    description = "Extended conductor-like polarizable continuum solvation model";
+    homepage = "https://github.com/grimme-lab/CPCM-X";
+    changelog = "https://github.com/grimme-lab/CPCM-X/releases/tag/${finalAttrs.src.tag}";
+    license = lib.licenses.lgpl3;
+    maintainers = with lib.maintainers; [ GaetanLepage ];
+    mainProgram = "cpx";
+    platforms = lib.platforms.linux;
+  };
+})