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easybuilders / easybuild-easyblocks

Collection of easyblocks that implement support for building and installing software with EasyBuild.
https://easybuild.io
GNU General Public License v2.0
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ORCA Easyblock does not install packaged executable in ORCA 6.0.0 #3479

Open JanSteinerHPC opened 1 month ago

JanSteinerHPC commented 1 month ago

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:

https://github.com/easybuilders/easybuild-easyblocks/blob/11afb88ec55e0ca431cbe823696aa43e2a9bfca8/easybuild/easyblocks/o/orca.py#L80

Or is it left out on purpose for some reason?

boegel commented 1 week ago

@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 commented 1 week ago

@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 commented 6 days ago

Or is it left out on purpose for some reason?

definitely not on purpose :)