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ORCA Easyblock does not install packaged executable in ORCA 6.0.0 #3479

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JanSteinerHPC opened this issue Oct 11, 2024 · 0 comments
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@JanSteinerHPC
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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:

Or is it left out on purpose for some reason?

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