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
|
# 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)
from spack.package import *
# See the Spack documentation for more information on packaging.
# ----------------------------------------------------------------------------
class Elsi(CMakePackage):
"""ELSI provides a unified interface for electronic structure
codes to a variety of eigenvalue solvers."""
homepage = "https://wordpress.elsi-interchange.org/"
url = "https://wordpress.elsi-interchange.org/wp-content/uploads/2019/03/elsi-2.2.1.tar.gz"
license("BSD-3-Clause")
version("2.2.1", sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d")
# Variants (translation of cmake options)
variant("add_underscore", default=True, description="Suffix C functions with an underscore")
variant(
"elpa2_kernel",
default="none",
description="ELPA2 Kernel",
values=("none", "AVX", "AVX2", "AVX512"),
multi=False,
)
variant("enable_pexsi", default=False, description="Enable PEXSI support")
variant("enable_sips", default=False, description="Enable SLEPc-SIPs support")
variant("use_external_elpa", default=False, description="Build ELPA using SPACK")
variant("use_external_ntpoly", default=False, description="Build NTPoly using SPACK")
variant("use_external_omm", default=False, description="Use external libOMM and MatrixSwitch")
variant("use_external_superlu", default=False, description="Use external SuperLU DIST")
variant(
"use_mpi_iallgather", default=True, description="Use non-blocking collective MPI functions"
)
# Basic dependencies
depends_on("blas", type="link")
depends_on("lapack", type="link")
depends_on("cmake", type="build")
depends_on("mpi")
depends_on("scalapack", type="link")
# Library dependencies
depends_on("elpa", when="+use_external_elpa")
depends_on("ntpoly", when="+use_external_ntpoly")
depends_on("slepc", when="+enable_sips")
depends_on("petsc", when="+enable_sips")
depends_on("superlu-dist", when="+use_external_superlu")
def cmake_args(self):
from os.path import dirname
spec = self.spec
args = []
# Compiler Information
# (ELSI wants these explicitly set)
args += ["-DCMAKE_Fortran_COMPILER=" + self.spec["mpi"].mpifc]
args += ["-DCMAKE_C_COMPILER=" + self.spec["mpi"].mpicc]
args += ["-DCMAKE_CXX_COMPILER=" + self.spec["mpi"].mpicxx]
# Handle the various variants
if "-add_underscore" in self.spec:
args += ["-DADD_UNDERSCORE=OFF"]
if (
"elpa2_kernel" in self.spec.variants
and self.spec.variants["elpa2_kernel"].value != "none"
):
kernel = self.spec.variants["elpa2_kernel"].value
args += ["-DELPA2_KERNEL=" + kernel]
if "+enable_pexsi" in self.spec:
args += ["-DENABLE_PEXSI=ON"]
if "+enable_sips" in self.spec:
args += ["-DENABLE_SIPS=ON"]
if "+use_external_elpa" in self.spec:
args += ["-DUSE_EXTERNAL_ELPA=ON"]
# Setup the searchpath for elpa
elpa = self.spec["elpa"]
elpa_module = find(elpa.prefix, "elpa.mod")
args += ["-DINC_PATHS=" + dirname(elpa_module[0])]
if "+use_external_ntpoly" in self.spec:
args += ["-DUSE_EXTERNAL_NTPOLY=ON"]
if "+use_external_omm" in self.spec:
args += ["-DUSE_EXTERNAL_OMM=ON"]
if "+use_external_superlu" in self.spec:
args += ["-DUSE_EXTERNAL_SUPERLU=ON"]
if "-use_mpi_iallgather" in self.spec:
args += ["-DUSE_MPI_IALLGATHER=OFF"]
# Only when using fujitsu compiler
if spec.satisfies("%fj"):
args += ["-DCMAKE_Fortran_MODDIR_FLAG=-M"]
return args
|
