129 lines
3.1 KiB
Nix
129 lines
3.1 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitLab
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, fetchFromGitHub
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, git
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, cmake
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, gfortran
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, pkg-config
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, fftw
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, blas
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, lapack
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, scalapack
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, wannier90
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, hdf5
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, libmbd
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, libxc
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, enableMpi ? true
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, mpi
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}:
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assert ! blas.isILP64;
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assert ! lapack.isILP64;
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let
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# "rev"s must exactly match the git submodule commits in the QE repo
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gitSubmodules = {
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devxlib = fetchFromGitLab {
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group = "max-centre";
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owner = "components";
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repo = "devicexlib";
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rev = "a6b89ef77b1ceda48e967921f1f5488d2df9226d";
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hash = "sha256-p3fRplVG4YSN6ILNlOwf+aSEhpTJPXqiS1+wnzWVA2U=";
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};
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pw2qmcpack = fetchFromGitHub {
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owner = "QMCPACK";
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repo = "pw2qmcpack";
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rev = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70";
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hash = "sha256-K1Z90xexsUvk4SdEb8FGryRal0GAFoLz3j1h/RT2nYw=";
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};
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};
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in
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stdenv.mkDerivation rec {
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version = "7.2";
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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-${version}";
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hash = "sha256-0q0QWX4BVjVHjcbKOBpjbBADuL+2S5LAALyrxmjVs4c=";
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};
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# add git submodules manually and fix pkg-config file
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prePatch = ''
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chmod -R +rwx external/
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substituteInPlace external/devxlib.cmake \
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--replace "qe_git_submodule_update(external/devxlib)" ""
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substituteInPlace external/CMakeLists.txt \
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--replace "qe_git_submodule_update(external/pw2qmcpack)" "" \
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--replace "qe_git_submodule_update(external/d3q)" "" \
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--replace "qe_git_submodule_update(external/qe-gipaw)" ""
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${builtins.toString (builtins.attrValues
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(builtins.mapAttrs
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(name: val: ''
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cp -r ${val}/* external/${name}/.
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chmod -R +rwx external/${name}
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'')
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gitSubmodules
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)
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)}
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substituteInPlace cmake/quantum_espresso.pc.in \
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--replace 'libdir="''${prefix}/@CMAKE_INSTALL_LIBDIR@"' 'libdir="@CMAKE_INSTALL_FULL_LIBDIR@"'
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'';
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passthru = { inherit mpi; };
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nativeBuildInputs = [
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cmake
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gfortran
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git
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pkg-config
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];
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buildInputs = [
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fftw
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blas
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lapack
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wannier90
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libmbd
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libxc
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hdf5
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] ++ lib.optional enableMpi scalapack;
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propagatedBuildInputs = lib.optional enableMpi mpi;
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propagatedUserEnvPkgs = lib.optional enableMpi mpi;
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cmakeFlags = [
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"-DBUILD_SHARED_LIBS=ON"
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"-DWANNIER90_ROOT=${wannier90}"
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"-DMBD_ROOT=${libmbd}"
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"-DQE_ENABLE_OPENMP=ON"
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"-DQE_ENABLE_LIBXC=ON"
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"-DQE_ENABLE_HDF5=ON"
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"-DQE_ENABLE_PLUGINS=pw2qmcpack"
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] ++ lib.optionals enableMpi [
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"-DQE_ENABLE_MPI=ON"
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"-DQE_ENABLE_MPI_MODULE=ON"
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"-DQE_ENABLE_SCALAPACK=ON"
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];
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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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