Scripts to convert from CP2K to dpdata and vice-versa
Converts a CP2K files to deepmd format. In line arguments:
--offset only extracts every nth frame
--box set X, Y, Z box dimensions
--feval extract coordinates from a CP2K force evaluation calculation
If used without arguments will look for each .xyz file with pos in the name and extracts coordinate and energies from it.
If an analogous .xyz file is found with the same name but frc instead of pos extracts forces from that file.
If forces are not found creates a fake an empty array to be able to import the data as deepmd format. The box size needs to be specified explicitly with the --box argument.
If used with the --feval argument will look for each CP2K input file (.cinp extension) in the folder and extract coordinates and box size. Forces are extracted from the corresponding output which must have the same name as the input file with .out extension.
The output is written to dpdata folder.
Converts a deepmd formatted data into multiple CP2K inputs. In line arguments:
--name project name
--offset only extracts every nth frame
The script needs a template CP2K input file named cp2k_template.inp in which the project name (GLOBAL/PROJECT) the coordinates (FORCE_EVAL/SUBSYS/COORD) and the cell dimensions (GLOBAL/PROJECT/CELL) are substituted by ##project##, ##coord## and ##cell##.