Anouar Benali
Anouar Benali
When running a QMC run, we usually have a project directory containing the structure.xml, wfj.xml, wfj.H5 and pseudopotentials (if any). Then 2 subdirectories, DMC, and Optimization to avoid having 30...
current behavior is just inherited and makes no sense beyond "It worked that way and the level of effort to fix it does not justify the time to fix it"...
Definitely!! In batched calculations this is really what you want to have as I had issues where the upset was being calculated for system A while system B was done...
> * Please post some of the data you have on the performance improvements with details of the system (basis etc.) and hardware. I do believe the result -- it...
I updated the converter tool to comply with numpy 2 and @kgasperich updated it the PR and removed the [WIP], that PR should be able to be merged as I...
> It is not clear from the above discussion what actually changed here. Why was the force scaling properties paper possible to run before? What change is moving from Gamess...
I want to have it working with the MSD route as well. However, we can still just create another PR.
This works on my desktop. Ready to merge when it passes the tests here
I am looking at the problem now. will update this afternoon. On Mon, Nov 5, 2018 at 8:02 AM Paul R. C. Kent wrote: > @shivupa Thanks for reporting the...
Hi Shiv, I am norowwing down the issue but I would like to go through the whole process and for that I need your gamess input file. Could you please...