Add GAMESS module#5
Open
lgorenstein wants to merge 2 commits intoNVIDIA:masterfrom
lgorenstein:gamess
Open
Conversation
Contributor
|
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... |
Contributor
Author
|
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? |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
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 asingularity execinstead ofrun).