nwchem: init at 7.0.2

pkgs/applications/science/chemistry/nwchem/default.nix

@@ -0,0 +1,194 @@
+{ lib
+, stdenv
+, pkgs
+, fetchFromGitHub
+, fetchpatch
+, which
+, openssh
+, gcc
+, gfortran
+, perl
+, mpi
+, blas
+, lapack
+, python3
+, tcsh
+, bash
+, automake
+, autoconf
+, libtool
+, makeWrapper
+}:
+
+assert blas.isILP64 == lapack.isILP64;
+
+let
+  versionGA = "5.7.2"; # Fixed by nwchem
+
+  ga_src = fetchFromGitHub {
+    owner = "GlobalArrays";
+    repo = "ga";
+    rev = "v${versionGA}";
+    sha256 = "0c1y9a5jpdw9nafzfmvjcln1xc2gklskaly0r1alm18ng9zng33i";
+  };
+
+in
+stdenv.mkDerivation rec {
+  pname = "nwchem";
+  version = "7.0.2";
+
+  src = fetchFromGitHub {
+    owner = "nwchemgit";
+    repo = "nwchem";
+    rev = "v${version}-release";
+    sha256 = "1ckhcjaw1hzdsmm1x2fva27c4rs3r0h82qivg72v53idz880hbp3";
+  };
+
+  patches = [
+    # Fix Python 3.10 compatibility
+    (fetchpatch {
+      name = "python3.10";
+      url = "https://github.com/nwchemgit/nwchem/commit/638401361c6f294164a4f820ff867a62ac836fd5.patch";
+      sha256 = "sha256-yUZb3wWYZm1dX0HwvffksFwhVdb7ix1p8ooJnqiSgEg=";
+    })
+  ];
+
+  nativeBuildInputs = [
+    perl
+    automake
+    autoconf
+    libtool
+    makeWrapper
+    gfortran
+    which
+  ];
+  buildInputs = [
+    tcsh
+    openssh
+    blas
+    lapack
+    python3
+  ];
+  propagatedBuildInputs = [ mpi ];
+  propagatedUserEnvPkgs = [ mpi ];
+
+  postUnpack = ''
+    cp -r ${ga_src}/ source/src/tools/ga-${versionGA}
+    chmod -R u+w source/src/tools/ga-${versionGA}
+  '';
+
+  postPatch = ''
+    find -type f -executable -exec sed -i "s:/bin/csh:${tcsh}/bin/tcsh:" \{} \;
+    find -type f -name "GNUmakefile" -exec sed -i "s:/usr/bin/gcc:${gcc}/bin/gcc:" \{} \;
+    find -type f -name "GNUmakefile" -exec sed -i "s:/bin/rm:rm:" \{} \;
+    find -type f -executable -exec sed -i "s:/bin/rm:rm:" \{} \;
+    find -type f -name "makelib.h" -exec sed -i "s:/bin/rm:rm:" \{} \;
+
+    # Overwrite script, skipping the download
+    echo -e '#!/bin/sh\n cd ga-${versionGA};autoreconf -ivf' > src/tools/get-tools-github
+
+    patchShebangs ./
+  '';
+
+  # There is no configure script. Instead the build is controlled via
+  # environment variables passed to the Makefile
+  configurePhase = ''
+    runHook preConfigure
+
+    # config parameters
+    export NWCHEM_TARGET="LINUX64"
+
+    export ARMCI_NETWORK="MPI-PR"
+    export USE_MPI="y"
+    export USE_MPIF="y"
+
+    export NWCHEM_MODULES="all python"
+
+    export USE_PYTHONCONFIG="y"
+    export USE_PYTHON64="n"
+    export PYTHONLIBTYPE="so"
+    export PYTHONHOME="${python3}"
+    export PYTHONVERSION=${lib.versions.majorMinor python3.version}
+
+    export BLASOPT="-L${blas}/lib -lblas"
+    export LAPACK_LIB="-L${lapack}/lib -llapack"
+    export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}
+
+    # extra TCE related options
+    export MRCC_METHODS="y"
+    export EACCSD="y"
+    export IPCCSD="y"
+
+    export NWCHEM_TOP="$(pwd)"
+
+    runHook postConfigure
+  '';
+
+  enableParallelBuilding = true;
+
+  preBuild = ''
+    ln -s ${ga_src} src/tools/ga-${versionGA}.tar.gz
+    cd src
+    make nwchem_config
+    ${lib.optionalString (!blas.isILP64) "make 64_to_32"}
+  '';
+
+  postBuild = ''
+    cd $NWCHEM_TOP/src/util
+    make version
+    make
+    cd $NWCHEM_TOP/src
+    make link
+  '';
+
+  installPhase = ''
+    mkdir -p $out/bin $out/share/nwchem
+
+    cp $NWCHEM_TOP/bin/LINUX64/nwchem $out/bin/nwchem
+    cp -r $NWCHEM_TOP/src/data $out/share/nwchem/
+    cp -r $NWCHEM_TOP/src/basis/libraries $out/share/nwchem/data
+    cp -r $NWCHEM_TOP/src/nwpw/libraryps $out/share/nwchem/data
+    cp -r $NWCHEM_TOP/QA $out/share/nwchem
+
+    wrapProgram $out/bin/nwchem \
+      --set-default NWCHEM_BASIS_LIBRARY $out/share/nwchem/data/libraries/
+
+    cat > $out/share/nwchem/nwchemrc << EOF
+    nwchem_basis_library $out/share/nwchem/data/libraries/
+    nwchem_nwpw_library $out/share/nwchem//data/libraryps/
+    ffield amber
+    amber_1 $out/share/nwchem/data/amber_s/
+    amber_2 $out/share/nwchem/data/amber_q/
+    amber_3 $out/share/nwchem/data/amber_x/
+    amber_4 $out/share/nwchem/data/amber_u/
+    spce    $out/share/nwchem/data/solvents/spce.rst
+    charmm_s $out/share/nwchem/data/charmm_s/
+    charmm_x $out/share/nwchem/data/charmm_x/
+    EOF
+  '';
+
+  doCheck = false;
+
+  doInstallCheck = true;
+  installCheckPhase = ''
+    export OMP_NUM_THREADS=1
+
+    # Fix to make mpich run in a sandbox
+    export HYDRA_IFACE=lo
+    export OMPI_MCA_rmaps_base_oversubscribe=1
+
+    # run a simple water test
+    mpirun -np 2 $out/bin/nwchem $out/share/nwchem/QA/tests/h2o/h2o.nw > h2o.out
+    grep "Total SCF energy" h2o.out  | grep 76.010538
+  '';
+
+  passthru = { inherit mpi; };
+
+  meta = with lib; {
+    description = "Open Source High-Performance Computational Chemistry";
+    platforms = [ "x86_64-linux" ];
+    maintainers = with maintainers; [ sheepforce markuskowa ];
+    homepage = "https://nwchemgit.github.io";
+    license = licenses.ecl20;
+  };
+}

pkgs/top-level/all-packages.nix

@@ -36058,6 +36058,8 @@ with pkgs;
 
   mopac = callPackage ../applications/science/chemistry/mopac { };
 
+  nwchem = callPackage ../applications/science/chemistry/nwchem { };
+
   octopus = callPackage ../applications/science/chemistry/octopus { };
 
   openlp = libsForQt5.callPackage ../applications/misc/openlp { };