qmcblip.tools module

Module for usefull tools.

qmcblip.tools.traj_to_db(traj_file, db_file, append=False)[source]

Convert ASE trajectory file to database.

Additionally, the tag ‘relaxed’ is set to False.

Parameters

traj_file (Path) – trajectory filename.
db_file (Path) – database filename.
append (bool) – append to a current database if it exists. If database file does not exists this does nothing.

qmcblip.tools.otf_to_db(otf_file, db_file, append=False)[source]

Convert FLARE OTF file to database.

Additionally, the tag ‘relaxed’ is set to False.

Parameters

otf_file (Path) – OTF filename.
db_file (Path) – database filename.
append (bool) – append to a current database if it exists. If database file does not exists this does nothing.