blob: a348c51c28156fb90c1741435c38b65e86bbf39f (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
{ lib, stdenv, fetchurl
, gfortran, fftw, blas, lapack
, useMpi ? false
, mpi
}:
stdenv.mkDerivation rec {
version = "6.6";
pname = "quantum-espresso";
src = fetchurl {
url = "https://gitlab.com/QEF/q-e/-/archive/qe-${version}/q-e-qe-${version}.tar.gz";
sha256 = "0b3718bwdqfyssyz25jknijar79qh5cf1bbizv9faliz135mcilj";
};
passthru = {
inherit mpi;
};
preConfigure = ''
patchShebangs configure
'';
buildInputs = [ fftw blas lapack gfortran ]
++ (lib.optionals useMpi [ mpi ]);
configureFlags = if useMpi then [ "LD=${mpi}/bin/mpif90" ] else [ "LD=${gfortran}/bin/gfortran" ];
makeFlags = [ "all" ];
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 ];
};
}
|