[BUG] issue with format 'qe/pw/scf'

[zyliu06]

Summary

The format 'qe/pw/scf' does not give correct atomic coordinate when the input 'ATOMIC_POSITIONS' is written in 'crystal' and the lattice matrix 'cell' is not equal to its transpose 'cell.T'.

The 'cell' matrix is not supposed to be transposed when converting the fractional coordinate to cartesian coordinate.

dpdata Version

0.2.5

Links

https://github.com/deepmodeling/dpdata/blob/master/dpdata/qe/scf.py#L73

[wanghan-iapcm]

@Liu-RX Could you please take a look? Thanks!

[Liu-RX]

@Liu-RX Could you please take a look? Thanks!

I will fix the issue.

[Liu-RX]

I have checked the code and I think it should be coord = np.matmul(coord, cell) rather than coord = np.matmul(coord, cell.T)? I will fix it in the next pr.