54 lines
1.2 KiB
Nix
54 lines
1.2 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitLab
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, gfortran
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, fftw
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, blas
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, lapack
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, useMpi ? false
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, mpi
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}:
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stdenv.mkDerivation rec {
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version = "6.6";
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pname = "quantum-espresso";
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src = fetchFromGitLab {
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owner = "QEF";
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repo = "q-e";
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rev = "qe-${version}";
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sha256 = "1mkfmw0fq1dabplzdn6v1abhw0ds55gzlvbx3a9brv493whk21yp";
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};
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passthru = {
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inherit mpi;
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};
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preConfigure = ''
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patchShebangs configure
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'';
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nativeBuildInputs = [ gfortran ];
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buildInputs = [ fftw blas lapack ]
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++ (lib.optionals useMpi [ mpi ]);
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configureFlags = if useMpi then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
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makeFlags = [ "all" ];
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meta = with lib; {
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description = "Electronic-structure calculations and materials modeling at the nanoscale";
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longDescription = ''
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Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at the
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nanoscale. It is based on density-functional theory, plane waves, and
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pseudopotentials.
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'';
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homepage = "https://www.quantum-espresso.org/";
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license = licenses.gpl2;
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platforms = [ "x86_64-linux" "x86_64-darwin" ];
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maintainers = [ maintainers.costrouc ];
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};
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}
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