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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.
The text was updated successfully, but these errors were encountered:
@rashidrafeek Thank you very much for reporting the bug.
You are right the test file was synthetic data.
Could you please help us checking if the #520 fixes the issue and if the test file looks like one that is generated by cp.x?
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 theto_ase_structure
function ofLabeledSystem
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.
The text was updated successfully, but these errors were encountered: