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|
{ lib
, stdenv
, fetchFromGitLab
, fetchFromGitHub
, git
, cmake
, gfortran
, pkg-config
, fftw
, blas
, lapack
, scalapack
, wannier90
, hdf5
, libmbd
, libxc
, enableMpi ? true
, mpi
}:
assert ! blas.isILP64;
assert ! lapack.isILP64;
let
# "rev"s must exactly match the git submodule commits in the QE repo
gitSubmodules = {
devxlib = fetchFromGitLab {
group = "max-centre";
owner = "components";
repo = "devicexlib";
rev = "a6b89ef77b1ceda48e967921f1f5488d2df9226d";
hash = "sha256-p3fRplVG4YSN6ILNlOwf+aSEhpTJPXqiS1+wnzWVA2U=";
};
pw2qmcpack = fetchFromGitHub {
owner = "QMCPACK";
repo = "pw2qmcpack";
rev = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70";
hash = "sha256-K1Z90xexsUvk4SdEb8FGryRal0GAFoLz3j1h/RT2nYw=";
};
};
in
stdenv.mkDerivation rec {
version = "7.2";
pname = "quantum-espresso";
src = fetchFromGitLab {
owner = "QEF";
repo = "q-e";
rev = "qe-${version}";
hash = "sha256-0q0QWX4BVjVHjcbKOBpjbBADuL+2S5LAALyrxmjVs4c=";
};
# add git submodules manually and fix pkg-config file
prePatch = ''
chmod -R +rwx external/
substituteInPlace external/devxlib.cmake \
--replace "qe_git_submodule_update(external/devxlib)" ""
substituteInPlace external/CMakeLists.txt \
--replace "qe_git_submodule_update(external/pw2qmcpack)" "" \
--replace "qe_git_submodule_update(external/d3q)" "" \
--replace "qe_git_submodule_update(external/qe-gipaw)" ""
${builtins.toString (builtins.attrValues
(builtins.mapAttrs
(name: val: ''
cp -r ${val}/* external/${name}/.
chmod -R +rwx external/${name}
'')
gitSubmodules
)
)}
substituteInPlace cmake/quantum_espresso.pc.in \
--replace 'libdir="''${prefix}/@CMAKE_INSTALL_LIBDIR@"' 'libdir="@CMAKE_INSTALL_FULL_LIBDIR@"'
'';
passthru = { inherit mpi; };
nativeBuildInputs = [
cmake
gfortran
git
pkg-config
];
buildInputs = [
fftw
blas
lapack
wannier90
libmbd
libxc
hdf5
] ++ lib.optional enableMpi scalapack;
propagatedBuildInputs = lib.optional enableMpi mpi;
propagatedUserEnvPkgs = lib.optional enableMpi mpi;
cmakeFlags = [
"-DBUILD_SHARED_LIBS=ON"
"-DWANNIER90_ROOT=${wannier90}"
"-DMBD_ROOT=${libmbd}"
"-DQE_ENABLE_OPENMP=ON"
"-DQE_ENABLE_LIBXC=ON"
"-DQE_ENABLE_HDF5=ON"
"-DQE_ENABLE_PLUGINS=pw2qmcpack"
] ++ lib.optionals enableMpi [
"-DQE_ENABLE_MPI=ON"
"-DQE_ENABLE_MPI_MODULE=ON"
"-DQE_ENABLE_SCALAPACK=ON"
];
meta = with lib; {
description = "Electronic-structure calculations and materials modeling at the nanoscale";
longDescription = ''
Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and
pseudopotentials.
'';
homepage = "https://www.quantum-espresso.org/";
license = licenses.gpl2;
platforms = [ "x86_64-linux" "x86_64-darwin" ];
maintainers = [ maintainers.costrouc ];
};
}
|
