molden: adding the package (#19626)

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)