ORCA Easyblock does not install packaged executable in ORCA 6.0.0

[JanSteinerHPC]

Hi,

ORCA 6.0 apparently ships a software named openCOSMORS, as mentioned here: https://www.faccts.de/docs/orca/6.0/manual/contents/detailed/solvationmodels.html#opencosmo-rs

This executable is also in the .tar.gz as expected:

$ cd orca_6_0_0_shared_openmpi416/
$ ls -l
total 6122001
(...)
-rwxr-xr-x  1 jsteine1 hrzhpc   1786432 Jul 23 13:15 openCOSMORS
(...)

but it isn't copied over, at least it wasn't when we ran the Easyconfig .

Most likely it still needs to be added to this function in the Easyblock:

easybuild-easyblocks/easybuild/easyblocks/o/orca.py

Line 80 in 11afb88

def install_step(self):

Or is it left out on purpose for some reason?

[boegel]

@JanSteinerHPC It's not done on purpose as far as I know, which was probably overlooked.

Are you up for opening a PR for this?

cc @smoors

[JanSteinerHPC]

@JanSteinerHPC It's not done on purpose as far as I know, which was probably overlooked.

Are you up for opening a PR for this?

cc @smoors

Sure, I'll have a look when I have some time, it looks like a pretty simple change.

[smoors]

Or is it left out on purpose for some reason?

definitely not on purpose :)