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|
{ lib
, stdenv
, pkgs
, fetchFromGitHub
, fetchurl
, mpiCheckPhaseHook
, which
, openssh
, gcc
, gfortran
, perl
, mpi
, blas
, lapack
, python3
, tcsh
, bash
, automake
, autoconf
, libtool
, makeWrapper
}:
assert blas.isILP64 == lapack.isILP64;
let
versionGA = "5.8.2"; # Fixed by nwchem
gaSrc = fetchFromGitHub {
owner = "GlobalArrays";
repo = "ga";
rev = "v${versionGA}";
hash = "sha256-2ffQIg9topqKX7ygnWaa/UunL9d0Lj9qr9xucsjLuoY=";
};
dftd3Src = fetchurl {
url = "https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dftd3.tgz";
hash = "sha256-2Xz5dY9hqoH9hUJUSPv0pujOB8EukjZzmDGjrzKID1k=";
};
versionLibxc = "6.1.0";
libxcSrc = fetchurl {
url = "https://gitlab.com/libxc/libxc/-/archive/${versionLibxc}/libxc-${versionLibxc}.tar.gz";
hash = "sha256-9ZN0X6R+v7ndxGeqr9wvoSdfDXJQxpLOl2E4mpDdjq8=";
};
plumedSrc = fetchFromGitHub {
owner = "edoapra";
repo = "plumed2";
rev = "e7c908da50bde1c6399c9f0e445d6ea3330ddd9b";
hash = "sha256-CNlb6MTEkD977hj3xonYqZH1/WlQ1EdVD7cvL//heRM=";
};
in
stdenv.mkDerivation rec {
pname = "nwchem";
version = "7.2.0";
src = fetchFromGitHub {
owner = "nwchemgit";
repo = "nwchem";
rev = "v${version}-release";
hash = "sha256-/biwHOSMGpdnYRGrGlDounKKLVaG2XkBgCmpE0IKR/Y=";
};
nativeBuildInputs = [
perl
automake
autoconf
libtool
makeWrapper
gfortran
which
];
buildInputs = [
tcsh
openssh
blas
lapack
python3
];
propagatedBuildInputs = [ mpi ];
propagatedUserEnvPkgs = [ mpi ];
postUnpack = ''
# These run 'configure' in source tree and
# require a writable directory
cp -r ${gaSrc}/ source/src/tools/ga-${versionGA}
chmod -R u+w source/src/tools/ga-${versionGA}
cp -r ${plumedSrc} source/src/libext/plumed/plumed2
chmod -R u+w source/src/libext/plumed/plumed2
# Provide tarball in expected location
ln -s ${dftd3Src} source/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz
ln -s ${libxcSrc} source/src/libext/libxc/libxc-${versionLibxc}.tar.gz
'';
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 CCSDTQ="y"
export NWCHEM_TOP="$(pwd)"
runHook postConfigure
'';
enableParallelBuilding = true;
preBuild = ''
ln -s ${gaSrc} src/tools/ga-${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;
nativeCheckInputs = [ mpiCheckPhaseHook ];
installCheckPhase = ''
runHook preInstallCheck
# 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
runHook postInstallCheck
'';
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;
};
}
|