Zheyong Fan

**Summary** Some box shapes in the training (or testing) set are not supported. **Deepmd-kit Version, Python Version, Tensorflow Version, GCC Version and Cuda Version.** The issue should be applicable to...

Add option to consider convective heat current in thermal conductivity calculations

3

This is important for fluids and might also have small effects in some solid structures.

Perhaps create a file `minimization.out`.

Thermal conductivity from BTE

5

Calculating the lattice thermal conductivity based on the Boltzmann transport equation (BTE) and lattice dynamics (harmonic and anharmonic).

Implement one or more PIMD methods, such as ring polymer MD. This should be done at some point.

record one nep.txt every 1e5 generations?

1

Penghua has suggested to save one `nep.txt` every 1e5 generations. Then if one trains for 5e5 generations, there will be 5 candidate NEP models that can be used for comparison....

multi-NEP models in a single simulation

2

* use case 1: on-the-fly calculation of model uncertainty * use case 2: multiple different PESs are needed for e.g., ground and excited states

The user might use unwrapped trajectory to create a training/testing data set and that requires a proper wrapping after reading in the structures.