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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
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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.rawfiles except forvirial.raw. However, when I usefmt="cp2k/output", thevirial.rawcan be extracted alongside the other.rawfiles. 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
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