chimes_calculator

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Changes to the python wrapper that allow for multiple chimesFF instances. I found that for a single system call, I could not modify chimes parameters or atom labels as the...

JaredStimac

OOM errors when use ChIMES calculator Python serial interface multiple times

1

I'm using the Python serial interface to calculate energy, forces, and stress to simulate a system. The job ran on the University of Michigan's Greatlakes CPU node single core. When...

shihkual

In several places in the library code `exit` is used to handle (fatal) errors. This is problematic since the whole process is terminated without a chance to take care of...

acroy

python example fails for 3-body parameters

1

On the development version: The example in chimesFF/examples/python works, but if I try to switch out the parameter set to any parameters including 3-body terms I get Segmentation fault (core...

mhellstr

Hotfix: Serial Interface Memory Error

4

## Items to be completed prior to PR review # Note: If not completed, submit as a draft PR - [N/A] Requested `develop` as target branch - [x] Attached test...

RKLindsey