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{ lib, stdenv, fetchurl
, gfortran, mpi
}:
stdenv.mkDerivation {
version = "1.10";
pname = "DL_POLY_Classic";
src = fetchurl {
url = "https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/574/8924/dl_class_1.10.tar.gz";
sha256 = "1r76zvln3bwycxlmqday0sqzv5j260y7mdh66as2aqny6jzd5ld7";
};
nativeBuildInputs = [ gfortran ];
buildInputs = [ mpi ];
configurePhase = ''
cd source
cp -v ../build/MakePAR Makefile
'';
# https://gitlab.com/DL_POLY_Classic/dl_poly/-/blob/master/README
env.NIX_CFLAGS_COMPILE = "-fallow-argument-mismatch";
buildPhase = ''
make dlpoly
'';
installPhase = ''
mkdir -p $out/bin
cp -v ../execute/DLPOLY.X $out/bin
'';
meta = with lib; {
homepage = "https://www.ccp5.ac.uk/DL_POLY_C";
description = "DL_POLY Classic is a general purpose molecular dynamics simulation package";
mainProgram = "DLPOLY.X";
license = licenses.bsdOriginal;
platforms = platforms.unix;
maintainers = [ maintainers.costrouc ];
};
}
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