When reading a qe/cp/traj output, the cells read from the [prefix].cel file is read incorrectly. The cells written in the [prefix].cel file produced in a cp.x calculation is transposed as mentioned here. But while reading them they are not transposed by dpdata and thereby a transposed cell instead of the original cell is read by dpdata. I noticed this when I tried to use dpdata to read a trajectory I ran previously and used the to_ase_structure function of LabeledSystem to write it into a different format and visualized it. I think the test file which tests this functionality was not created by a quantum espresso cp.x calculation.
I have modified dpdata locally to fix this and have confirmed that transposing the cell gives the desired result by visualizing. I can submit a pull request fixing this if it is okay.
When reading a
qe/cp/trajoutput, the cells read from the[prefix].celfile is read incorrectly. The cells written in the[prefix].celfile produced in a cp.x calculation is transposed as mentioned here. But while reading them they are not transposed by dpdata and thereby a transposed cell instead of the original cell is read by dpdata. I noticed this when I tried to use dpdata to read a trajectory I ran previously and used theto_ase_structurefunction ofLabeledSystemto write it into a different format and visualized it. I think the test file which tests this functionality was not created by a quantum espresso cp.x calculation.I have modified dpdata locally to fix this and have confirmed that transposing the cell gives the desired result by visualizing. I can submit a pull request fixing this if it is okay.