2021-01-15 22:18:51 +00:00
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{ lib, stdenv, fetchurl
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2020-04-24 23:36:52 +00:00
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, gfortran, fftw, blas, lapack
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, mpi ? null
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}:
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stdenv.mkDerivation rec {
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2021-01-05 17:05:55 +00:00
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version = "6.6";
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2020-04-24 23:36:52 +00:00
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pname = "quantum-espresso";
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src = fetchurl {
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url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz";
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2021-01-05 17:05:55 +00:00
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sha256 = "0b3718bwdqfyssyz25jknijar79qh5cf1bbizv9faliz135mcilj";
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2020-04-24 23:36:52 +00:00
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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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buildInputs = [ fftw blas lapack gfortran ]
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2021-01-17 00:15:33 +00:00
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++ (lib.optionals (mpi != null) [ mpi ]);
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2020-04-24 23:36:52 +00:00
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configureFlags = if (mpi != null) then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
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makeFlags = [ "all" ];
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2021-01-15 22:18:51 +00:00
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meta = with lib; {
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2020-04-24 23:36:52 +00:00
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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" ];
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maintainers = [ maintainers.costrouc ];
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};
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}
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