CHGCAR (cusp.chgcar)

Data types of class VaspChgcarData are used to store the data contained in the VASP calculation output files of type CHGCAR. As those files may grow large a gzip-compressed copy of the file is stored to the AiiDA repository instead of the plain file. Note that this data types is only implemented for convenience to simplify the sharing of CHGCAR contents between calculations. However, you may use the class as you wish but be advised that only the basic methods for accessing the file’s contents are implemented as it can be seen in the following.

Implemented Methods and Attributes


Load the node and return either the archive (i.e. compressed) or the file (i.e. the decompressed) contents stored in the node.

Parameters:decompress (bool) – Indicate wether comressed or uncompressed contents are returned
VaspChgcarData.write_file(filepath, decompress=True)

Write the node’s contents to a file

Params filepath:
 path to the output file to which the stored contents will be written
Params decompress:
 write the decompressed or the archive contents to the file

Return the path of the object in the repository.

Basically replicates the procedure in the internal open method without the final call to the open()