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