Dear Henrik,
The banned/required shared libraries feature is new in EasyBuild v4.4.0
[1], and perhaps you're hitting a corner case where it's not working as
intended...
By default, the list of banned and required shared libraries is empty,
except when using foss/2021a. In that case, the foss toolchain includes
FlexiBLAS which is supposed to shadow OpenBLAS, so we automatically
register shared libraries for the FlexiBLAS backends (like
libopenblas.so) as banned libraries, so ensure that the installation
isn't bypassing FlexiBLAS and linking to a BLAS backend library directly.
This isn't immediately obvious from the error you're seeing, but the
EasyBuild log should include a message like "Banned patterns found in
linked libraries output for ...".
In short, you'll need to tweak the xtb easyconfig to ensure it's linking
to FlexiBLAS rather than OpenBLAS.
That probably involves changing this:
configopts += "-Dcustom_libraries='openblas' "
to:
configopts += "-Dcustom_libraries='flexiblas' "
regards,
Kenneth
[1] https://github.com/easybuilders/easybuild-framework/pull/3678
On 06/08/2021 09:33, Henrik Nagel wrote:
Hi,
Orca is able to use xtb:
https://xtb-docs.readthedocs.io/en/latest/setup.html#using-xtb-with-orca
and a user has asked for it. I am therefore working on updating xtb for
our computers: xtb-6.4.1-foss-2021a.eb.
The sanity section is the same as usual:
sanity_check_paths = {
'files': ['bin/xtb', 'include/xtb/xtb.h'] + ['lib/libxtb.%s' % e
for e in ('a', SHLIB_EXT)],
'dirs': ['share'],
}
However, I get this error:
== 2021-08-06 09:08:04,888 build_log.py:169 ERROR EasyBuild crashed with
an error (at easybuild/base/exceptions.py:124 in __init__): Sanity check
failed: Check for banned/required shared libraries failed for
/cluster/software/xtb/6.4.1-foss-2021a/bin/xtb,
/cluster/software/xtb/6.4.1-foss-2021a/lib/libxtb.so.6.4.1,
/cluster/software/xtb/6.4.1-foss-2021a/lib/libxtb.so,
/cluster/software/xtb/6.4.1-foss-2021a/lib/libxtb.so.6 (at
easybuild/framework/easyblock.py:3117 in _sanity_check_step)
This is strange, because all the files exist. Any advice?
Best regards,
Henrik
