Paul R. C. Kent
Paul R. C. Kent
Just checking on the status of this. I assume the rework is being done with the limited time available. Any gotchas?
Thanks Cody. I am hopeful that this gets merged after the CI passes. The real build needs fixing and there are sanitizer failures. Peter: I think we should see where...
This is a good suggestion. The question I have is how often the c2r path is used in practice (vs in theory )? Something to discuss in the new year.
Thanks for bringing this up again Cody - we have discussed this a couple a times over the last few years (!). There might be another issue or two on...
Seconding the comment. The cutoffs need to be factored in generator of future potentials and it would be helpful to give easy guidance for existing potentials. This is done on...
I conclude from this that the current restart test is not good enough. DMC restarts are required for science production. I wonder when this got in or what is different...
Thanks. The internal QMCPACK defaults should be physically correct, so this is worth improving.
Thanks for the report Roman. ~Is this the first run you have tried or are other runs either working or failing for you?~ Any issues with other runs? I see...
Fair points. Reading and bcasting probably most impactful. I would add (3) Repeated code and (4) Lack of input validation as well. It is very trusting of the input. However...
Test this please