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
|
# 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 *
class Molden(MakefilePackage):
"""A package for displaying Molecular Density from various
Ab Initio packages"""
homepage = "https://www.theochem.ru.nl/molden/"
url = "https://ftp.science.ru.nl/Molden/molden6.5.tar.gz"
maintainers("dev-zero")
version("6.7", sha256="ebd73e8d95271eb82a1464a7eab28a042662483bbff6e6dcc7db0d1c9b2e4432")
version("6.6", sha256="2a2a7a116a336b607b50e8135bc2cca764c50e4a6896013ee3c6f582b741ee72")
version("6.5", sha256="192631a0996b2bfa9f6b0769f83da38a9e4f83b1db9358982b23d6a594b4e8d4")
depends_on("libx11")
depends_on("libxmu")
depends_on("gl@3:")
depends_on("glu@1.3")
depends_on("makedepend", type="build")
parallel = False # building in parallel is broken
build_targets = ["clean", "all"]
patch("for_aarch64.patch", when="target=aarch64:")
def edit(self, spec, prefix):
makefile = FileFilter("makefile")
# never register extensions
makefile.filter(r"(\s*)EXTEN = .*", r"\1EXTEN =")
# always Spacks wrappers:
makefile.filter(r"(\s*)CC = .*", r"\1CC = cc")
makefile.filter(r"(\s*)FC = .*", r"\1FC = f77")
# make sure we don't link in system X11 libs:
makefile.filter(r"(.+)-L/usr/(?:X11R6/lib|X11R6/lib64|lib/X11) (.*)", r"\1 \2")
makefile.filter(r"(.+)-I/usr/(?:X11R6/include|include/X11) (.*)", r"\1 \2")
# enable basic optimization flags, arch-specific is done via wrappers
cflags = "-O2 -funroll-loops"
fflags = cflags
makefile.filter(r"CFLAGS = (.*)", r"CFLAGS = {0} \1".format(cflags))
makefile.filter(r"FFLAGS = (.*)", r"FFLAGS = {0} \1".format(fflags))
if spec.target.family == "aarch64":
makefile.filter(r"AFLAG=*", r"AFLAG=")
makefile.filter(r"rm -f src/", r"rm -f ")
def flag_handler(self, name, flags):
if name == "fflags":
if self.spec.satisfies("%gcc@10:"):
if flags is None:
flags = []
flags.append("-fallow-argument-mismatch")
return (flags, None, None)
def install(self, spec, prefix):
install_tree("bin", prefix.bin)
|
