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
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
|
# 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 Exciting(MakefilePackage):
"""
exciting is a full-potential all-electron density-functional-theory package
implementing the families of linearized augmented planewave methods. It can
be applied to all kinds of materials, irrespective of the atomic species in
volved, and also allows for exploring the physics of core electrons. A
particular focus are excited states within many-body perturbation theory.
"""
homepage = "https://exciting-code.org/"
url = "https://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz"
git = "https://github.com/exciting/exciting.git"
license("LGPL-2.1-or-later")
version("oxygen", branch="oxygen_release", preferred=True)
version("14", sha256="a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff")
# as-of-yet unpublished fix to version 14
patch("dfgather.patch", when="@14", working_dir="src/src_xs", level=0)
# Patch to add aarch64 in config.guess
patch("for_aarch64.patch", when="target=aarch64:")
variant("mpi", default=False, description="Use MPI")
variant("mkl", default=False, description="Use MKL")
variant("omp", default=True, description="Use OpenMP")
variant("scalapack", default=False, description="Use ScaLAPACK")
depends_on("blas")
depends_on("lapack")
depends_on("fftw", when="~mkl")
depends_on("mkl", when="+mkl")
depends_on("mpi", when="+mpi")
depends_on("scalapack", when="+scalapack")
# conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
requires("%intel", when="^mkl", msg="Intel MKL only works with the Intel compiler")
requires("%intel", when="^intel-mkl", msg="Intel MKL only works with the Intel compiler")
requires("%intel", when="^intel-mpi", msg="Intel MPI only works with the Intel compiler")
def patch(self):
"""Fix bad logic in m_makespectrum.f90 for the Oxygen release"""
if self.spec.satisfies("@oxygen"):
filter_file(
" ".join(
["if ((.not. input%xs%BSE%coupling) .and.", "input%xs%BSE%chibar0) then"]
),
" ".join(
[
"if ((.not. input%xs%BSE%coupling)",
".and. (.not. input%xs%BSE%chibar0)) then",
]
),
"src/src_xs/m_makespectrum.f90",
string=True,
)
def edit(self, spec, prefix):
opts = {}
opts["FCCPP"] = "cpp"
opts["F90_OPTS"] = "-O3"
opts["F77_OPTS"] = "-O3"
opts["CPP_ON_OPTS"] = "-cpp -DXS -DISO -DLIBXC"
opts["LIB_ARP"] = "libarpack.a"
opts["F90"] = spack_fc
opts["F77"] = spack_f77
if "+omp" in spec:
opts["SMPF90_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
opts["SMPF77_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
else:
opts["BUILDSMP"] = "false"
if "%intel" in spec:
opts["F90_OPTS"] += " -cpp -ip -unroll -scalar_rep "
opts["CPP_ON_OPTS"] += " -DIFORT -DFFTW"
if "%gcc" in spec:
opts["F90_OPTS"] += " -march=native -ffree-line-length-0"
if "%gcc@10:" in spec:
# The INSTALL file says this will fix the GCC@10 issues
opts["F90_OPTS"] += " -fallow-argument-mismatch"
opts["F77_OPTS"] += " -fallow-argument-mismatch"
filter_file(
"FCFLAGS = @FCFLAGS@",
" ".join(["FCFLAGS = @FCFLAGS@", "-cpp", self.compiler.openmp_flag]),
"src/libXC/src/Makefile.in",
)
if "+mkl" in spec:
opts["LIB_LPK"] = "-mkl=parallel"
opts["INC_MKL"] = spec["mkl"].headers.include_flags
opts["LIB_MKL"] = spec["mkl"].libs.ld_flags
opts["F90_OPTS"] += spec["mkl"].headers.include_flags
else:
opts["LIB_LPK"] = " ".join(
[
spec["lapack"].libs.ld_flags,
spec["blas"].libs.ld_flags,
self.compiler.openmp_flag,
]
)
if "+omp" in spec:
opts["BUILDSMP"] = "true"
if "+mpi" in spec:
opts["BUILDMPI"] = "true"
opts["MPIF90"] = spec["mpi"].mpifc
opts["MPIF90_CPP_OPTS"] = "-DMPI -DMPIRHO -DMPISEC"
opts["MPIF90_OPTS"] = " ".join(["$(F90_OPTS)", "$(CPP_ON_OPTS) " "$(MPIF90_CPP_OPTS)"])
opts["MPIF90MT"] = "$(MPIF90)"
if "+omp" in spec:
opts["BUILDMPISMP"] = "true"
opts["SMPF90_OPTS"] = self.compiler.openmp_flag + " -DUSEOMP"
opts["SMPF77_OPTS"] = opts["SMPF90_OPTS"]
opts["SMP_LIBS"] = ""
else:
opts["BUILDMPI"] = "false"
if "+scalapack" in spec:
opts["LIB_SCLPK"] = spec["scalapack"].libs.ld_flags
opts["CPP_SCLPK"] = " -DSCAL "
opts["MPI_LIBS"] = "$(LIB_SCLPK)"
opts["MPIF90_CPP_OPTS"] += " $(CPP_SCLPK) "
opts["USE_SYS_LAPACK"] = "true"
opts["LIB_FFT"] = "fftlib.a"
opts["LIB_BZINT"] = "libbzint.a"
opts["LIBS"] = "$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)"
if "+mpi" not in spec or "+omp" not in spec:
opts["BUILDMPISMP"] = "false"
# Write the build/make.inc file
with open("build/make.inc", "a") as inc:
for key in opts:
inc.write("{0} = {1}\n".format(key, opts[key]))
def install(self, spec, prefix):
install_tree("bin", prefix.bin)
install_tree("species", prefix.species)
install_tree("tools", prefix.tools)
def setup_run_environment(self, env):
env.set("WNHOME", self.prefix)
env.set("EXCITINGROOT", self.prefix)
env.set("EXCITINGBIN", self.prefix.bin)
env.set("EXCITINGTOOLS", self.prefix.tools)
env.set("EXCITINGSTM", self.prefix.tools.stm)
env.set("EXCITINGVISUAL", self.prefix.xml.visualizationtemplates)
env.set("EXCITINGCONVERT", self.prefix.xml.inputfileconverter)
env.set("TIMEFORMAT", " Elapsed time = %0lR")
env.set("WRITEMINMAX", "1")
env.set("USE_SYS_LAPACK", "true")
env.append_path("PYTHONPATH", self.prefix.tools.stm)
env.append_path("PATH", self.prefix.tools)
env.append_path("PATH", self.prefix)
env.append_path("PATH", self.prefix.tools.stm)
|
