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NVIDIA / ngc-container-environment-modules

Environment modules for NGC containers
MIT License
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Add GAMESS module #5

Open lgorenstein opened 3 years ago

lgorenstein commented 3 years ago

Please take a look at my attempt to create a module for the GAMESS container.

Took a bit of sweat because of a very particular input and output locations that require run-time binding, plus a funky entry point that expects a -c "cd /workspace && rungms $@" argument, but I think I got it to work (for the entry point, bypassed it completely with a singularity exec instead of run).

samcmill commented 3 years ago

Sorry, I've been unable to get this to work. I think the problem is with the container, not your environment module. I'll keep trying...

lgorenstein commented 3 years ago

Thank you! This container felt funky indeed (and it is also a pretty old GAMESS version, too). Do you know if there are there any plans for updating it with a 2020 version GAMESS? In the interim, please let me know if I can help with anything.