Merge pull request #214930 from sheepforce/nwchem

nwchem: init at 7.0.2
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markuskowa 2023-02-07 17:30:02 +01:00 committed by GitHub
commit 5cf138823d
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3 changed files with 203 additions and 0 deletions

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@ -343,6 +343,13 @@ in mkLicense lset) ({
free = false;
};
ecl20 = {
fullName = "Educational Community License, Version 2.0";
url = "https://opensource.org/licenses/ECL-2.0";
shortName = "ECL 2.0";
spdxId = "ECL-2.0";
};
efl10 = {
spdxId = "EFL-1.0";
fullName = "Eiffel Forum License v1.0";

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@ -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;
};
}

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@ -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 { };