Merge pull request #305464 from natsukium/pymol/update
pymol: 2.5.0 -> 3.0.0
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commit
3caeeb35f2
@ -38,33 +38,75 @@ let
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in
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python3Packages.buildPythonApplication rec {
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inherit pname;
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version = "2.5.0";
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version = "3.0.0";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "schrodinger";
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repo = "pymol-open-source";
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rev = "v${version}";
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sha256 = "sha256-JdsgcVF1w1xFPZxVcyS+GcWg4a1Bd4SvxFOuSdlz9SM=";
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hash = "sha256-GhTHxacjGN7XklZ6gileBMRZAGq4Pp4JknNL+qGqrVE=";
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};
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postPatch = ''
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substituteInPlace setup.py \
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--replace-fail "self.install_libbase" '"${placeholder "out"}/${python3.sitePackages}"'
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'';
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build-system = [
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python3Packages.setuptools
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];
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nativeBuildInputs = [ qt5.wrapQtAppsHook ];
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buildInputs = [ python3Packages.numpy python3Packages.pyqt5 glew glm libpng libxml2 freetype msgpack netcdf ];
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env.NIX_CFLAGS_COMPILE = "-I ${libxml2.dev}/include/libxml2";
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hardeningDisable = [ "format" ];
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installPhase = ''
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python setup.py install --home="$out"
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runHook postInstall
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'';
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postInstall = with python3Packages; ''
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wrapProgram $out/bin/pymol \
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--prefix PYTHONPATH : ${lib.makeSearchPathOutput "lib" python3.sitePackages [ pyqt5 pyqt5.pyqt5-sip ]}
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mkdir -p "$out/share/icons/"
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ln -s ../../lib/python/pymol/pymol_path/data/pymol/icons/icon2.svg "$out/share/icons/pymol.svg"
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ln -s $out/${python3.sitePackages}/pymol/pymol_path/data/pymol/icons/icon2.svg "$out/share/icons/pymol.svg"
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'' + lib.optionalString stdenv.hostPlatform.isLinux ''
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cp -r "${desktopItem}/share/applications/" "$out/share/"
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'';
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pythonImportsCheck = [
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"pymol"
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];
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nativeCheckInputs = with python3Packages; [
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python3Packages.msgpack
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pillow
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pytestCheckHook
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];
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# some tests hang for some reason
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doCheck = !(stdenv.hostPlatform.isLinux && stdenv.hostPlatform.isAarch64);
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disabledTestPaths = [
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# require biopython which is broken as of 2024-04-20
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"tests/api/seqalign.py"
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];
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disabledTests = [
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# the output image does not exactly match
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"test_commands"
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# touch the network
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"testFetch"
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# requires collada2gltf which is not included in nixpkgs
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"testglTF"
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# require mmtf-cpp which does not support darwin
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"testMMTF"
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"testSave_symmetry__mmtf"
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];
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preCheck = ''
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cd testing
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'';
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__darwinAllowLocalNetworking = true;
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preFixup = ''
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wrapQtApp "$out/bin/pymol"
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'';
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@ -74,6 +116,6 @@ python3Packages.buildPythonApplication rec {
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mainProgram = "pymol";
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homepage = "https://www.pymol.org/";
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license = licenses.mit;
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maintainers = with maintainers; [ samlich ];
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maintainers = with maintainers; [ natsukium samlich ];
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};
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}
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