Extraction of virial data from CP2K Trajectory using "cp2k/aimd_output"

[PWFYeung]

Hi, I am new to dpdata and I have been trying to use dpdata to convert my CP2K data to DeePMD data. I am using a single frame calculation for testing purposes for now. I tried to use fmt="cp2k/aimd_output" to convert the CP2K data to deepmd raw files. All the forces, energies are extracted into .raw files except for virial.raw. However, when I use fmt="cp2k/output", the virial.raw can be extracted alongside the other .raw files. The problem is "cp2k/output" can only be used for a single frame, but I wish to use dpdata to convert multiframe trajectories.

Does anyone know how to extract the virial data using "cp2k/aimd_output"? Is it supported in dpdata?

(The cp2k files are attached if you wish to test with it)
dpdata.zip

[wanghan-iapcm]

@robinzyb Could you please take a look? Thanks

[HuangJiameng]

#324
please follow this PR, it can solve your problem.