hi,
I just made a easybuild config file for libint-2.0.3-stable. (attached) The
module file mentions a CPATH, e.g. in my case:
/home/toon/.local/easybuild/software/libint/2.0.3-stable-goolf-1.4.10/include
while the include files are installed in a subdir:
/home/toon/.local/easybuild/software/libint/2.0.3-stable-goolf-1.4.10/include/libint2
This is the directory that should be in the CPATH variable, as can be seen in
the header files, e.g. libint2.h:
#ifndef _libint2_header_
#define _libint2_header_
#define LIBINT_T_SS_EREP_SS(mValue)
_aB_s___0__s___1___TwoPRep_s___0__s___1___Ab__up_##mValue
#define LIBINT_T_SS_Km1G12_SS(mValue)
_aB_s___0__s___1___r12_minus_1_g12_s___0__s___1___Ab__up_##mValue
#define LIBINT_T_SS_K0G12_SS_0
_aB_s___0__s___1___r12_0_g12_s___0__s___1___Ab__up_0
#define LIBINT_T_SS_K2G12_SS_0
_aB_s___0__s___1___r12_2_g12_s___0__s___1___Ab__up_0
#define LIBINT_T_SS_K4G12_SS_0
_aB_s___0__s___1___r12_4_g12_s___0__s___1___Ab__up_0
#include <libint2_intrinsic_types.h>
#include <libint2_params.h>
#include <libint2_types.h>
#endif
#include "libint2_iface.h"
How should I fix the CPATH variable?
Best Regards,
Toon
--
Prof. Dr. ir. Toon Verstraelen
Center for Molecular Modeling
Ghent University
Technologiepark 903,
B9052 Zwijnaarde
Belgium
Tel: +32 9 264 65 56
E-mail: [email protected]
http://molmod.UGent.be/
http://molmod.UGent.be/software/
name = 'libint'
version = '2.0.3-stable'
homepage =
'http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html'
description = """Libint library is used to evaluate the traditional (electron
repulsion) and certain novel two-body
matrix elements (integrals) over Cartesian Gaussian functions used in modern
atomic and molecular theory."""
toolchain = {'name': 'goolf', 'version': '1.4.10'}
toolchainopts = {'pic': True}
sources = ['%s-%s.tgz' % (name, version)]
source_urls =
['http://downloads.sourceforge.net/project/libint/libint-for-mpqc']
configopts = "--with-pic --with-cxx-optflags='-O1' --enable-shared"
sanity_check_paths = {
'files': ['lib/libint2.a'],
'dirs': ['include'],
}
moduleclass = 'chem'
