50 lines
1.4 KiB
Nix
50 lines
1.4 KiB
Nix
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{ stdenv, fetchurl
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, gfortran, fftw, openblas
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, mpi ? null
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}:
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stdenv.mkDerivation rec {
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version = "6.3";
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name = "quantum-espresso-${version}";
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src = fetchurl {
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url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz";
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sha256 = "1738z3nhkzcrgnhnfg1r4lipbwvcrcprwhzjbjysnylmzbzwhrs0";
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};
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passthru = {
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inherit mpi;
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};
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preConfigure = ''
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patchShebangs configure
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'';
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# remove after 6.3 version:
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# makefile needs to ignore install directory easier than applying patch
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preInstall = ''
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printf "\n.PHONY: install\n" >> Makefile
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'';
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buildInputs = [ fftw openblas gfortran ]
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++ (stdenv.lib.optionals (mpi != null) [ mpi ]);
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configureFlags = if (mpi != null) then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
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makeFlags = [ "all" ];
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meta = with stdenv.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" ];
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maintainers = [ maintainers.costrouc ];
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};
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}
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