PyNEP
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A python interface of NEP
Dear developer, I would like to ask for your help. In the Shuffle XYZ example, the dataset is read from a "train.in" file. I already have a dataset in exyz...
For clusters with anaconda already installed and users with anaconda already installed, using pip installation may break the environment, is it possible to package pynep to anaconda to support conda...
I also tried this code, plot_errorvsdistance.py, and got this error: Please help. I expect the line with 'forces' will fail next too. Traceback (most recent call last): File "/home/m/GPUMDcalc/NEPdata/./errorvsdistance.sh", line...
I got plot_select_structure.py to run and produce a plot. It also produces a file 'selected.traj', but that is a binary file. If I want to use this for active learning/retraining...
Hi, I’m using pynep via the ASE interface to load potentials generated with NEP (Neuroevolution Potential). pynep itself hasn’t changed, but after updating NEP from v4.4 to v4.7, potential files...
I ran the "07--2-Na-NEP" example using the offline version of MAGUS-2.0.3 ([link](https://gitlab.com/bigd4/magus/-/releases/2.0.3)) and installed NEP using: pip install git+https://github.com/bigd4/PyNEP.git. However, I encountered the following error: AttributeError: 'PyNEPCalculator' object has no...