Negative volume detected for some simulation cells during training

[brucefan1983]

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 any version combinations.

Details

We got this error message for some training data: Negative volume detected. Please make sure the simulation cell obeys the right-hand rule

The relevant simulation cells are supported by at least the VASP code. That said, we indeed find that the determinant of the matrix formed by the cell vectors is negative for these boxes. We believe it might be possible to remove the restriction of "right-hand rule" as indicated in the error message above.