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.ymlon Linux and macOS.%AppData%\\principia_materia\\config.ymlon 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
- debugbool, default False
Debug flag, whether to print out traceback when error occurred.
- tolfloat, default 1.0E-6
Error tolerance.
- hidden_orderint, default 1
Default hidden order, the order of derivative obtained from first principle method.
- full_symmetrybool, default False
Whether to use full symmetry analysis approach.
- fdtypestr, default “c”
Finite difference type, c=central f=forward b=backward.
- job_config_pathstr, default None
First principle caculation input template.
- root_directorystr, default “.”
The root directory for creating first principle calculation input files.
- save_databasebool, default True
Whether to save database by default.
- db_namestr, default “database.db”
Default database name.
- save_analysis_hdf5bool, default True
Whether to save LID/LIDMesh/BID/HSBID HDF5 file by default.
- err_pick_minint, default 3
Minimum number of picks for error tail fitting.
- err_pick_maxint, default None
Maximum number of picks for error tail fitting.
- err_consecutivebool, default False
Whether to pick consecutive points for error tail fitting.
- err_separate_complexbool, default True
Whether to fit real and imaginary part separately.
- err_outputstr, default None
Default error tail fit data output file.
- db_typestr, default ‘sqlite’
Default database type.
- lid_db_tablestr, default ‘lid_jobs’
Default table name for LID jobs.
- bid_db_tablestr, default ‘bid_jobs’
Default table name for BID jobs.
- strain_db_tablestr, default ‘strain_jobs’
Default table name for strain jobs.
- phonon_unitsastr, default ‘THz’
Default phonon units.
- structure_parserdict
parser for structure files for first principle engines input format.
- compute_enginedict
ComputeJob classes for first principle engines.
- plot.default_fontsizefloat, default 12.0
Default font size for plotting.