114 lines
2.7 KiB
Nix
114 lines
2.7 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitHub
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, cmake
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, blas
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, superlu
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, suitesparse
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, python3
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, libintl
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, libiconv
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}:
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let
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# this is a fork version of fetk (http://www.fetk.org/)
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# which is maintained by apbs team
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fetk = stdenv.mkDerivation (finalAttrs: {
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pname = "fetk";
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version = "1.9.3";
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src = fetchFromGitHub {
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owner = "Electrostatics";
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repo = "fetk";
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rev = "refs/tags/${finalAttrs.version}";
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hash = "sha256-uFA1JRR05cNcUGaJj9IyGNONB2hU9IOBPzOj/HucNH4=";
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};
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nativeBuildInputs = [
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cmake
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];
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cmakeFlags = [
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"-DBLAS_LIBRARIES=${blas}/lib"
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"-DBLA_STATIC=OFF"
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"-DBUILD_SUPERLU=OFF"
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];
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env = lib.optionalAttrs stdenv.cc.isClang {
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NIX_CFLAGS_COMPILE = "-Wno-error=implicit-int";
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};
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buildInputs = [
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blas
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superlu
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suitesparse
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];
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meta = with lib; {
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description = "Fork of the Finite Element ToolKit from fetk.org";
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homepage = "https://github.com/Electrostatics/FETK";
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changelog = "https://github.com/Electrostatics/FETK/releases/tag/${finalAttrs.version}";
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license = licenses.lgpl21Plus;
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maintainers = with maintainers; [ natsukium ];
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platforms = platforms.unix;
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};
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});
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in
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stdenv.mkDerivation (finalAttrs: {
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pname = "apbs";
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version = "3.4.1";
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src = fetchFromGitHub {
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owner = "Electrostatics";
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repo = "apbs";
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rev = "refs/tags/v${finalAttrs.version}";
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hash = "sha256-2DnHU9hMDl4OJBaTtcRiB+6R7gAeFcuOUy7aI63A3gQ=";
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};
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postPatch = ''
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# ImportFETK.cmake downloads source and builds fetk
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substituteInPlace CMakeLists.txt \
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--replace "include(ImportFETK)" "" \
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--replace 'import_fetk(''${FETK_VERSION})' ""
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# U was removed in python 3.11 because it had no effect
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substituteInPlace tools/manip/inputgen.py \
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--replace '"rU"' '"r"'
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'';
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nativeBuildInputs = [
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cmake
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];
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buildInputs = [
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fetk
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suitesparse
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blas
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python3
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] ++ lib.optionals stdenv.isDarwin [
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libintl
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libiconv
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];
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cmakeFlags = [
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"-DPYTHON_VERSION=${python3.version}"
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"-DAPBS_LIBS=mc;maloc"
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"-DCMAKE_MODULE_PATH=${fetk}/share/fetk/cmake;"
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"-DENABLE_TESTS=1"
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];
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env = lib.optionalAttrs stdenv.cc.isClang {
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NIX_CFLAGS_COMPILE = "-Wno-error=incompatible-function-pointer-types";
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};
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doCheck = true;
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meta = with lib; {
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description = "Software for biomolecular electrostatics and solvation calculations";
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mainProgram = "apbs";
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homepage = "https://www.poissonboltzmann.org/";
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changelog = "https://github.com/Electrostatics/apbs/releases/tag/v${finalAttrs.version}";
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license = licenses.bsd3;
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maintainers = with maintainers; [ natsukium ];
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platforms = platforms.unix;
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};
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})
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