numsa: init at 0.2.0

2026-06-22 13:45:59 +00:00
parent 3a0f47ee53
commit 0856fdbe31
2 changed files with 137 additions and 0 deletions
@@ -0,0 +1,107 @@
+{
+  lib,
+  stdenv,
+  fetchFromGitHub,
+
+  buildType ? "meson",
+
+  # nativeBuildInputs
+  asciidoctor,
+  gfortran,
+  pkg-config,
+  python3,
+  # meson:
+  meson,
+  ninja,
+  # cmake:
+  cmake,
+
+  # buildInputs
+  mstore,
+  test-drive,
+  blas,
+  lapack,
+
+  # propagatedBuildInputs
+  mctc-lib,
+
+  # passthru
+  nix-update-script,
+}:
+
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+stdenv.mkDerivation (finalAttrs: {
+  pname = "numsa";
+  version = "0.2.0";
+  __structuredAttrs = true;
+  strictDeps = true;
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = "numsa";
+    tag = "v${finalAttrs.version}";
+    hash = "sha256-PAzxeYyg/9P/3YFxKzM4ZFm2xT0AGap6q8/ei8jD/3M=";
+  };
+
+  outputs = [
+    "out"
+    "dev"
+  ];
+
+  patches = [
+    # Use nixpkgs' mstore instead of building it from source
+    ./use-external-mstore.patch
+  ];
+
+  postPatch = ''
+    substituteInPlace config/install-mod.py \
+      --replace-fail "/usr/bin/env python" "${lib.getExe python3}"
+  '';
+
+  nativeBuildInputs = [
+    asciidoctor
+    gfortran
+    pkg-config
+    python3
+  ]
+  ++ lib.optionals (buildType == "meson") [
+    meson
+    ninja
+  ]
+  ++ lib.optionals (buildType == "cmake") [
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+    mstore # only needed to build the bundled test suite
+    test-drive
+  ];
+
+  propagatedBuildInputs = [
+    mctc-lib
+  ];
+
+  doCheck = true;
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  passthru.updateScript = nix-update-script { };
+
+  meta = {
+    description = "Solvent accessible surface area calculation";
+    homepage = "https://github.com/grimme-lab/numsa";
+    changelog = "https://github.com/grimme-lab/numsa/releases/tag/${finalAttrs.src.tag}";
+    license = lib.licenses.gpl3Only;
+    maintainers = with lib.maintainers; [ GaetanLepage ];
+    platforms = lib.platforms.linux;
+  };
+})
@@ -0,0 +1,30 @@
+diff --git a/test/meson.build b/test/meson.build
+index c60e4a4..7da0216 100644
+--- a/test/meson.build
+++ b/test/meson.build
+@@ -14,20 +14,21 @@
+ # You should have received a copy of the GNU Lesser General Public License
+ # along with numsa.  If not, see <https://www.gnu.org/licenses/>.
+ 
+-# Create mstore as subproject for testing
+-mstore_prj = subproject(
+# Find the molecular structure store, preferring an external installation
+# (e.g. via pkg-config) and falling back to building it as a subproject
+mstore_dep = dependency(
+   'mstore',
+   version: '>=0.1',
+  fallback: ['mstore', 'mstore_dep'],
+   required: not meson.is_subproject(),
+   default_options: [
+     'default_library=static',
+   ],
+ )
+ # If we do not find mstore and are a subproject, we just skip testing
+-if not mstore_prj.found()
+if not mstore_dep.found()
+    subdir_done()
+ endif
+-mstore_dep = mstore_prj.get_variable('mstore_dep')
+ 
+ tests = [
+   'surface',