mirror of
https://github.com/CHN-beta/nixos.git
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49 lines
1.2 KiB
Nix
49 lines
1.2 KiB
Nix
{
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stdenvNoCC, writeShellApplication, src,
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rsync, blas, scalapack, mpi, openmp, gfortran, gcc, fftwMpi, hdf5, wannier90
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}:
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let vasp = stdenvNoCC.mkDerivation
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{
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name = "vasp-gnu";
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inherit src;
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configurePhase =
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''
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cp ${./makefile.include} makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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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 hdf5 hdf5.dev wannier90 ];
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nativeBuildInputs = [ rsync gfortran gfortran.cc gcc ];
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FFTW_ROOT = fftwMpi.dev;
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HDF5_ROOT = hdf5.dev;
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WANNIER90_ROOT = wannier90;
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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 $out/bin/vasp-$i
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done
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ln -s ${src} $out/src
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'';
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};
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in writeShellApplication
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{
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name = "vasp-gnu-env";
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runtimeInputs = [ vasp ];
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text =
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''
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# if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
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if [ -z "''${OMP_NUM_THREADS-}" ]; then
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if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
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OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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else
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OMP_NUM_THREADS=1
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fi
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fi
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export OMP_NUM_THREADS
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exec "$@"
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'';
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}
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