Hi Jean-Michel,
Our user requiring ABINIT with XML has now hit a new error:
--- !ERROR
src_file: m_pspheads.F90
src_line: 226
mpi_rank: 0
message: |
XML norm-conserving pseudopotential has been input, but abinit is
not compiled with libPSML support. Reconfigure and recompile.
...
Question: How do I build ABINIT with libpsml support?
I noticed that EB includes an old libpsml version:
$ eb -S libpsml
CFGS1=/home/modules/software/EasyBuild/3.9.4/lib/python2.7/site-packages/easybuild_easyconfigs-3.9.4-py2.7.egg/easybuild/easyconfigs/l/libpsml
* $CFGS1/libpsml-1.1.7-foss-2016b.eb
* $CFGS1/libpsml-1.1.7-foss-2017a.eb
Maybe such a module could be used?
Thanks,
Ole
On 8/27/19 12:47 PM, Ole Holm Nielsen wrote:
Hi Jean-Michel,
On 8/27/19 11:24 AM, Jean-Michel Beuken wrote:
it seems a problem of dependency...
you need to install ( for CentOS )
libxml2-2.9.1-6.el7_2.3.x86_64
libxml2-devel-2.9.1-6.el7_2.3.x86_64
and add this two environment variables in the config file
configopts += 'CFLAGS_EXTRA="-I/usr/include/libxml2" '
configopts += 'FC_LIBS_EXTRA="-lxml2 -lz -lm -ldl" '
Actually we already have the libxml2 EB module installed, so I changed
ABINIT-8.10.3-intel-2018b.eb to contain an extra line for a libxml2
dependency and added your suggested configopts lines:
...
dependencies = [
('libxc', '3.0.1'),
('netCDF', '4.6.1'),
('netCDF-Fortran', '4.4.4'),
('HDF5', '1.10.2'),
('Wannier90', '2.0.1.1', '-abinit'),
('AtomPAW', '4.1.0.5'),
('libxml2', '2.9.8'),
]
# ensure mpi and intel toolchain
configopts = '--enable-mpi '
# xml support
configopts += '--enable-xml '
configopts += 'FC_LIBS_EXTRA="-lxml2 -lz -lm -ldl" '
# openmp support
configopts += '--enable-openmp '
...
Now ABINIT builds successfully! Do you think it is a good idea to add
the XML support to the ABINIT .eb file in EasyBuild?
Thanks a lot for your support!
Best regards,
Ole
