Configuration ------------- Configuration files can be used to alter certain default behaviors of the package. It can be supplied globally in the following directory based on the operating system: * ``$HOME/.config/principia_materia/config.yml`` on Linux and macOS. * ``%AppData%\\principia_materia\\config.yml`` on windows. Additionally, configurations can also be provided locally in the ``.config.yml`` file in the current working directory. The local configurations will overwrite the global configurations. Options ===================== debug : bool, default False Debug flag, whether to print out traceback when error occurred. tol : float, default 1.0E-6 Error tolerance. hidden_order : int, default 1 Default hidden order, the order of derivative obtained from first principle method. full_symmetry : bool, default False Whether to use full symmetry analysis approach. fdtype : str, default "c" Finite difference type, c=central f=forward b=backward. job_config_path : str, default None First principle caculation input template. root_directory : str, default "." The root directory for creating first principle calculation input files. save_database : bool, default True Whether to save database by default. db_name : str, default "database.db" Default database name. save_analysis_hdf5 : bool, default True Whether to save LID/LIDMesh/BID/HSBID HDF5 file by default. err_pick_min : int, default 3 Minimum number of picks for error tail fitting. err_pick_max : int, default None Maximum number of picks for error tail fitting. err_consecutive : bool, default False Whether to pick consecutive points for error tail fitting. err_separate_complex : bool, default True Whether to fit real and imaginary part separately. err_output : str, default None Default error tail fit data output file. db_type : str, default 'sqlite' Default database type. lid_db_table : str, default 'lid_jobs' Default table name for LID jobs. bid_db_table : str, default 'bid_jobs' Default table name for BID jobs. strain_db_table : str, default 'strain_jobs' Default table name for strain jobs. phonon_unitsa : str, default 'THz' Default phonon units. structure_parser : dict parser for structure files for first principle engines input format. compute_engine : dict ComputeJob classes for first principle engines. plot.default_fontsize : float, default 12.0 Default font size for plotting.