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
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
|
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
# adapted from official quantum espresso package
from spack.package import *
class QESirius(CMakePackage):
"""SIRIUS enabled fork of QuantumESPRESSO."""
homepage = "https://github.com/electronic-structure/q-e-sirius/"
url = "https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz"
git = "https://github.com/electronic-structure/q-e-sirius.git"
maintainers("simonpintarelli")
license("GPL-2.0-or-later")
version("develop-ristretto", branch="ristretto", preferred=True, submodules=True)
version(
"6.7-rc1-sirius",
tag="v6.7-rc1-sirius",
commit="b1c79e30a2f9351316a90ca296f98cffef1f35c3",
submodules=True,
)
variant("mpi", default=True, description="Builds with MPI support")
variant("openmp", default=True, description="Enables OpenMP support")
variant("libxc", default=False, description="Support functionals through libxc")
variant("sirius_apps", default=False, description="Build SIRIUS standalone binaries")
# Support for HDF5 has been added starting in QE 6.1.0 and is
# still experimental
variant(
"hdf5",
default="none",
description="Orbital and density data I/O with HDF5",
values=("parallel", "serial", "none"),
multi=False,
)
depends_on("sirius +fortran")
depends_on("sirius +apps", when="+sirius_apps")
depends_on("sirius ~apps", when="~sirius_apps")
depends_on("sirius +openmp", when="+openmp")
depends_on("sirius@develop", when="@develop-ristretto")
depends_on("mpi", when="+mpi")
depends_on("elpa", when="+elpa")
depends_on("libxc", when="+libxc")
depends_on("fftw-api@3")
depends_on("blas")
depends_on("lapack")
depends_on("git", type="build")
depends_on("pkgconfig", type="build")
conflicts("~mpi", when="+scalapack", msg="SCALAPACK requires MPI support")
conflicts("~scalapack", when="+elpa", msg="ELPA requires SCALAPACK support")
with when("+mpi"):
depends_on("mpi")
variant("scalapack", default=True, description="Enables scalapack support")
with when("+scalapack"):
depends_on("scalapack")
variant("elpa", default=False, description="Uses elpa as an eigenvalue solver")
# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
depends_on("hdf5@1.8.16:+fortran+hl+mpi", when="hdf5=parallel")
depends_on("hdf5@1.8.16:+fortran+hl~mpi", when="hdf5=serial")
with when("+openmp"):
depends_on("fftw+openmp", when="^fftw")
depends_on("openblas threads=openmp", when="^openblas")
depends_on("intel-mkl threads=openmp", when="^intel-mkl")
def cmake_args(self):
args = [
"-DQE_ENABLE_SIRIUS=ON",
"-DQE_ENABLE_CUDA=OFF",
"-DQE_LAPACK_INTERNAL=OFF",
"-DQE_ENABLE_DOC=OFF",
self.define_from_variant("QE_ENABLE_MPI", "mpi"),
self.define_from_variant("QE_ENABLE_OPENMP", "openmp"),
self.define_from_variant("QE_ENABLE_ELPA", "elpa"),
self.define_from_variant("QE_ENABLE_LIBXC", "libxc"),
self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"),
]
if not self.spec.satisfies("hdf5=none"):
args.append(self.define("QE_ENABLE_HDF5", True))
# Work around spack issue #19970 where spack sets
# rpaths for MKL just during make, but cmake removes
# them during make install.
if self.spec["lapack"].name in INTEL_MATH_LIBRARIES:
args.append("-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON")
spec = self.spec
args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";")))
args.append(self.define("LAPACK_LIBRARIES", spec["lapack"].libs.joined(";")))
return args
|
