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CP2KData Plugin for dpdata

CP2KData supports a plugin for dpdata. When you install CP2KData using pip, the plugin for dpdata is automatically installed as well.

For instructions on how to use dpdata, please refer to the official repository: https://github.com/deepmodeling/dpdata.

Currently, CP2KData supports two formats for use with dpdata:

  1. cp2kdata/e_f format for parsing ENERGY_FORCE outputs.

    Example for parsing ENERGY_FORCE outputs:

    import dpdata

dp = dpdata.LabeledSystem("cp2k_e_f_output", fmt="cp2kdata/e_f")
print(dp)

    Recommended Setups in the input of ENERGY_FORCE calculation.

    &FORCE_EVAL
   # if stress tensor is not need to computed, comment out the below line.
   STRESS_TENSOR ANALYTICAL
   &PRINT
      &FORCES ON
      &END FORCES
      # if stress tensor is not need to computed, comment out the below line
      &STRESS_TENSOR ON
      # if stress tensor is not need to computed, comment out the below line
      &END STRESS_TENSOR
   &END PRINT
&END FORCE_EVAL

  2. cp2kdata/md format for parsing MD outputs.

    Example for parsing MD outputs:

    import dpdata

cp2kmd_dir = "."
cp2kmd_output_name = "output"
dp = dpdata.LabeledSystem(cp2kmd_dir, cp2k_output_name=cp2kmd_output_name, fmt="cp2kdata/md")
print(dp)

    Recommended Setups in the input of MD calculation.

    @SET frequency 100
&FORCE_EVAL
   # if stress tensor is not need to computed, comment out the below line.
   STRESS_TENSOR ANALYTICAL 
   &PRINT
      # if stress tensor is not need to computed, comment out the below line
      &STRESS_TENSOR ON
      # if stress tensor is not need to computed, comment out the below line
         &EACH
      # if stress tensor is not need to computed, comment out the below line
            MD ${frequency}
      # if stress tensor is not need to computed, comment out the below line
         &END EACH
      # if stress tensor is not need to computed, comment out the below line
      &END STRESS_TENSOR
   &END PRINT
&END FORCE_EVAL
&MOTION
   &MD
      &PRINT
         &ENERGY
            &EACH
               MD ${frequency}
            &END EACH
         &END ENERGY
      &END PRINT
   &END MD
   &PRINT
      &CELL
         &EACH
            MD ${frequency}
         &END EACH
      &END CELL
      &FORCES
         &EACH
            MD ${frequency}
         &END EACH
      &END FORCES
      &TRAJECTORY
         &EACH
            MD ${frequency}
         &END EACH
      &END TRAJECTORY
   &END PRINT
&END MOTION

These examples demonstrate how to use Cp2kData with dpdata to parse and work with data from CP2K simulations in the specified formats.