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
|
# Copyright 2013-2023 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 *
class ScineQcmaquis(CMakePackage):
"""Scine QCMaquis DMRG Solver"""
homepage = "https://scine.ethz.ch/download/qcmaquis"
git = "https://github.com/qcscine/qcmaquis.git"
maintainers("adam-grofe")
version("master", branch="master")
version("3.1.3", branch="release-3.1.3")
version("3.1.2", branch="release-3.1.2", preferred=True)
variant(
"blas",
values=("openblas", "mkl"),
default="openblas",
description="Which blas library to use.",
)
variant(
"symmetries",
default="SU2U1PG,TwoU1PG",
description='Wave functions symmetries to compile (e.g. "SU2U1PG,TwoU1PG")',
values=("U1", "TwoU1", "TwoU1PG", "NU1", "Z2", "SU2U1", "SU2U1PG", "U1DG", "NONE"),
multi=True,
)
variant(
"build_tests",
default=True,
description="Whether to build unit tests using gtest and gmock",
)
root_cmakelists_dir = "dmrg"
depends_on("hdf5~mpi")
depends_on("lapack")
depends_on("openblas+ilp64 threads=openmp", when="blas=openblas")
depends_on("intel-oneapi-mkl", when="blas=mkl")
depends_on("gsl")
depends_on("boost+program_options+filesystem+system+thread+serialization+chrono")
depends_on("googletest+gmock", when="+build_tests")
def cmake_args(self):
args = [
self.define_from_variant("BUILD_SYMMETRIES", "symmetries"),
self.define_from_variant("QCMAQUIS_TESTS", "build_tests"),
]
return args
def patch(self):
if self.version <= Version("3.1.3"):
filter_file(
"#include <vector>",
"#include <vector>\n#include <map>",
"dmrg/framework/dmrg/utils/results_collector.h",
)
|
