From 724325f789abf109d9de31bf22403e98f77585cf Mon Sep 17 00:00:00 2001 From: Tiziano Müller Date: Fri, 30 Oct 2020 20:35:24 +0100 Subject: molden: adding the package (#19626) --- var/spack/repos/builtin/packages/molden/package.py | 57 ++++++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 var/spack/repos/builtin/packages/molden/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/molden/package.py b/var/spack/repos/builtin/packages/molden/package.py new file mode 100644 index 0000000000..e70bcb5632 --- /dev/null +++ b/var/spack/repos/builtin/packages/molden/package.py @@ -0,0 +1,57 @@ +# Copyright 2013-2020 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 import * + + +class Molden(MakefilePackage): + """A package for displaying Molecular Density from various + Ab Initio packages""" + + homepage = "https://www3.cmbi.umcn.nl/molden/" + url = "ftp://ftp.cmbi.ru.nl/pub/molgraph/molden/molden6.5.tar.gz" + + maintainers = ['dev-zero'] + + 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 + + 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 + + if '%gcc@10:' in self.spec: + fflags += '-fallow-argument-mismatch' + + makefile.filter(r'CFLAGS = (.*)', r'CFLAGS = {0} \1'.format(cflags)) + makefile.filter(r'FFLAGS = (.*)', r'FFLAGS = {0} \1'.format(fflags)) + + def install(self, spec, prefix): + install_tree('bin', prefix.bin) -- cgit v1.2.3-70-g09d2