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dl-poly-classic: init 1.10 

only mpi version provided
This commit is contained in:
Chris Ostrouchov 2018-09-14 02:08:48 -04:00
parent aa4dd3898b
commit 7717a2b844
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GPG Key ID: 9ED59B0AB1EAF573
2 changed files with 41 additions and 0 deletions
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37
pkgs/applications/science/molecular-dynamics/dl-poly-classic/default.nix Normal file
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@ -0,0 +1,37 @@
{ stdenv, fetchurl
, gfortran, mpi
}:
stdenv.mkDerivation rec {
version = "1.10";
name = "DL_POLY_Classic-${version}";
src = fetchurl {
url = "https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/574/8924/dl_class_1.10.tar.gz";
sha256 = "1r76zvln3bwycxlmqday0sqzv5j260y7mdh66as2aqny6jzd5ld7";
};
buildInputs = [ mpi gfortran ];
configurePhase = ''
cd source
cp -v ../build/MakePAR Makefile
'';
buildPhase = ''
make dlpoly
'';
installPhase = ''
mkdir -p $out/bin
cp -v ../execute/DLPOLY.X $out/bin
'';
meta = with stdenv.lib; {
homepage = https://www.ccp5.ac.uk/DL_POLY_C;
description = "DL_POLY Classic is a general purpose molecular dynamics simulation package";
license = licenses.bsdOriginal;
platforms = [ "x86_64-linux" ];
maintainers = [ maintainers.costrouc ];
};
}

4
pkgs/top-level/all-packages.nix
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@ -21138,6 +21138,10 @@ with pkgs;
### SCIENCE/MOLECULAR-DYNAMICS
dl-poly-classic-mpi = callPackage ../applications/science/molecular-dynamics/dl-poly-classic {
mpi = openmpi;
};
lammps = callPackage ../applications/science/molecular-dynamics/lammps {
fftw = fftw;
};