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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
|
{ lib, stdenv, fetchFromGitLab, gfortran, perl, procps
, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook
, python3
, enableFma ? stdenv.hostPlatform.fmaSupport
, enableFma4 ? stdenv.hostPlatform.fma4Support
, enableAvx ? stdenv.hostPlatform.avx2Support
, enableAvx512 ? stdenv.hostPlatform.avx512Support
}:
assert (!blas.isILP64) && (!lapack.isILP64);
stdenv.mkDerivation rec {
pname = "octopus";
version = "10.5";
src = fetchFromGitLab {
owner = "octopus-code";
repo = "octopus";
rev = version;
sha256 = "1bgdkmsp6pwq3b6nxxkimrdmz71wqr8qi25gdzwpcv9wmcf1q27v";
};
nativeBuildInputs = [
perl
procps
autoreconfHook
gfortran
];
buildInputs = [
libyaml
libxc
blas
lapack
gsl
fftw
netcdf
arpack
(python3.withPackages (ps: [ ps.pyyaml ]))
];
configureFlags = with lib; [
"--with-yaml-prefix=${libyaml}"
"--with-blas=-lblas"
"--with-lapack=-llapack"
"--with-fftw-prefix=${fftw.dev}"
"--with-gsl-prefix=${gsl}"
"--with-libxc-prefix=${libxc}"
"--enable-openmp"
] ++ optional enableFma "--enable-fma3"
++ optional enableFma4 "--enable-fma4"
++ optional enableAvx "--enable-avx"
++ optional enableAvx512 "--enable-avx512";
doCheck = false;
checkTarget = "check-short";
postPatch = ''
patchShebangs ./
'';
postConfigure = ''
patchShebangs testsuite/oct-run_testsuite.sh
'';
enableParallelBuilding = true;
meta = with lib; {
description = "Real-space time dependent density-functional theory code";
homepage = "https://octopus-code.org";
maintainers = with maintainers; [ markuskowa ];
license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];
platforms = [ "x86_64-linux" ];
};
}
|