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https://github.com/CHN-beta/nixos.git
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42 lines
1.1 KiB
Nix
42 lines
1.1 KiB
Nix
{
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stdenvNoCC, requireFile,
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rsync, blas, scalapack, mpi, openmp, gfortran, gcc, fftwMpi
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}:
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let
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versions =
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{
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"6.3.1" = "1xdr5kjxz6v2li73cbx1ls5b1lnm6z16jaa4fpln7d3arnnr1mgx";
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"6.4.0" = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
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};
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vasp = version: stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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inherit version;
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src = requireFile
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{
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name = "${pname}-${version}";
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sha256 = versions.${version};
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hashMode = "recursive";
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message = "Source file not found.";
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};
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configurePhase =
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''
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cp ${./makefile.include-${version}} makefile.include
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cp ${../vasp-gpu/constr_cell_relax.F} src/constr_cell_relax.F
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mkdir -p bin
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'';
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enableParallelBuilding = true;
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makeFlags = "DEPS=1";
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buildInputs = [ blas scalapack mpi openmp fftwMpi.dev fftwMpi ];
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nativeBuildInputs = [ rsync gfortran gfortran.cc gcc ];
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FFTW_ROOT = fftwMpi.dev;
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installPhase =
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''
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mkdir -p $out/bin
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for i in std gam ncl; do
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cp bin/vasp_$i $out/bin/vasp-${version}-$i
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done
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'';
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};
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in builtins.mapAttrs (version: _: vasp version) versions
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