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
