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Hopefully some of this will be alleviated by incorporating the inner product and gaxpy with analytic functions.
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As Samuel and I are working to understand why Abinit is giving different results from everyone else, it came to me that it would be nice for testing now and in the future to take an override input fil…
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Currently, if the job is killed by the scheduler, the parser doesn't return an error and so the calcjob is marked with exit code `0` indicating a success. It would be good to add an exit code for this…
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Note, this feature request is different from #4680 as in that asks how the configuration yamls that are consumed by `verdi computer setup` and `verdi code create` can use templating, but the template …
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Because of how central publishing is to the progress in science and academia, the website should include a section where it highlights new publications that build upon the good work of this fortran co…
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As we are using cp2k for high-throughput calculation more and more often, it would be extremely helpful to print the computed results in some 'standard' format. I am not talking about removal of the …
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From Daniel @danielpeter :
Shall we remove the static compilation part in the globe version? i got some feedback from users and also spoke with the cluster system administrators here. they would p…
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Just as there is a very good standardized framework to read and write files (i.e. siles), I think it would be highly benefitial for `sisl` to have a standardized framework to interact with databases.
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Hi,
I am trying to package `ntpoly-v2.3.1` into a nix flake, and I am having some difficulty.
I hope it is okay for me to make an issue here about the topic, I apologies if its not.
I have mana…
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**Disclaimer**: This does not affect the work on the current paper which will be finalized using `aiida-core~=1.6`. This is just an issue to start monitoring the progress towards a v2.0-compatible rel…