[BUG] `virials` issue in vasprun.xml

[hezhengda]

Summary

When using dpdata to process vasprun.xml, an error will occur regarding virials: IndexError: index 0 is out of bounds for axis 0 with size 0.

Suggested solution (it works)
Two files need to be modified:
(1) ./dpdata/vasp/xml.py. One can delete the last output variable all_strs (around line 101)
(2) ./dpdata/system.py. (around line 1284) One can comment out the following code, as shown in below:

# for ii in range (self.get_nframes()) :                                                                                                                                                                                      
#     vol = np.linalg.det(np.reshape(self.data['cells'][ii], [3,3]))                                                                                                                                                          
#     self.data['virials'][ii] *= v_pref * vol 

Don't know whether it will affect anything (for other calculations), but so far it works for me.

Best,
Zhengda

[wanghan-iapcm]

I cannot reproduce this bug. Could you please provide the your INCAR and the vasprun.xml? thanks!