134 lines
3.2 KiB
Nix
134 lines
3.2 KiB
Nix
{
|
|
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 ];
|
|
};
|
|
}
|