python3Packages.nglview: init at 3.1.4

2025-03-14 11:04:48 +01:00
parent b7c2674b3c
commit 14b42e6142
2 changed files with 100 additions and 0 deletions
@@ -0,0 +1,98 @@
+{
+  lib,
+  buildPythonPackage,
+  pythonOlder,
+  fetchFromGitHub,
+  nodejs,
+  notebook,
+  ipywidgets,
+  ipykernel,
+  numpy,
+  runCommand,
+  jupyter-packaging,
+  jupyter-core,
+  notebook-shim,
+  setuptools-scm,
+  writableTmpDirAsHomeHook,
+  pytestCheckHook,
+  mock,
+  pillow,
+  ase,
+}:
+let
+  nodeModules = runCommand "nglview-node-modules" { } ''
+    mkdir -p $out/node_modules/@jupyter-widgets/base
+    cat > $out/node_modules/@jupyter-widgets/base/package.json <<EOF
+    {
+      "name": "@jupyter-widgets/base",
+      "version": "4.1.1",
+      "main": "lib/index.js"
+    }
+    EOF
+  '';
+in
+buildPythonPackage rec {
+  pname = "nglview";
+  version = "3.1.4";
+  pyproject = true;
+
+  disabled = pythonOlder "3.7";
+
+  src = fetchFromGitHub {
+    owner = "nglviewer";
+    repo = "nglview";
+    tag = "v${version}";
+    hash = "sha256-QY7rn6q67noWeoLn0RU2Sn5SeJON+Br/j+aNMlK1PDo=";
+  };
+
+  build-system = [
+    nodejs
+    jupyter-packaging
+    jupyter-core
+    notebook-shim
+    setuptools-scm
+    writableTmpDirAsHomeHook
+  ];
+
+  dependencies = [
+    notebook
+    ipywidgets
+    ipykernel
+    numpy
+  ];
+
+  preBuild = ''
+    cd js
+    cp -r ${nodeModules}/node_modules .
+    cd ..
+  '';
+
+  pythonImportsCheck = [ "nglview" ];
+
+  nativeCheckInputs = [
+    pytestCheckHook
+    mock
+    pillow
+    ase
+  ];
+
+  disabledTests = [
+    # requires parmed
+    "test_show_schrodinger"
+    # requires older moviepy
+    "test_movie_maker"
+  ];
+
+  postInstall = ''
+    mkdir -p $out/share/jupyter/nbextensions
+    cp -r nglview/static $out/share/jupyter/nbextensions/nglview-js-widgets
+  '';
+
+  meta = {
+    description = "IPython/Jupyter widget to interactively view molecular structures and trajectories";
+    homepage = "https://github.com/nglviewer/nglview";
+    changelog = "https://github.com/nglviewer/nglview/releases/tag/v${version}";
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ guelakais ];
+  };
+}
@@ -9284,6 +9284,8 @@ self: super: with self; {

  ndcurves = toPythonModule (pkgs.ndcurves.override { python3Packages = self; pythonSupport = true; });

+  nglview = callPackage ../development/python-modules/nglview { };
+
  nomadnet = callPackage ../development/python-modules/nomadnet { };

  nonbloat-db = callPackage ../development/python-modules/nonbloat-db { };