dpdata.cp2k package

Submodules

dpdata.cp2k.cell module

dpdata.cp2k.cell.cell_to_low_triangle(A, B, C, alpha, beta, gamma)

Convert cell to low triangle matrix.

Parameters:

Afloat

cell length A

Bfloat

cell length B

Cfloat

cell length C

alphafloat

radian. The angle between vector B and vector C.

betafloat

radian. The angle between vector A and vector C.

gammafloat

radian. The angle between vector B and vector C.

Returns:

celllist

The cell matrix used by dpdata in low triangle form.

dpdata.cp2k.output module

class dpdata.cp2k.output.Cp2kSystems(log_file_name, xyz_file_name, restart=False)

Bases: object

deal with cp2k outputfile.

Methods

get_log_block_generator
get_xyz_block_generator
handle_single_log_frame
handle_single_xyz_frame

get_log_block_generator()

get_xyz_block_generator()

handle_single_log_frame(lines)

handle_single_xyz_frame(lines)

dpdata.cp2k.output.get_frames(fname)