ichor.core.database.json package
Submodules
ichor.core.database.json.add_to_database module
- get_data_for_point(point: ichor.core.files.PointDirectory, print_missing_data=True)
Returns all information for a point
- Parameters:
database_path – Path to database
point – A PointDirectory instance, containing Gaussian/AIMAll outputs that can be written to the database.
Note
Even if atomic data (.int file) is missing for a particular atom in the system, the information for the point will still be added to the database. This is because the rest the point can still be used in the training set for the other atoms.
ichor.core.database.json.query_database module
- get_json_db_info(db_path)
Gets important information from json database (a directory containing multiple json files) and returns point ids, atom names, and full pandas dataframe, which can be processed into atomic csvs
- Parameters:
db_path – path to directory containing json files storing data Could be a single directory or a parent directory with multiple dirs inside.
- get_one_json_dir_info(json_dir: Path, id_counter=1)
_summary_
- Parameters:
json_dir (Path) – _description_
id_counter (int, optional) – _description_, defaults to 1
- Returns:
_description_
- Return type:
_type_
Module contents
- get_data_for_point(point: ichor.core.files.PointDirectory, print_missing_data=True)
Returns all information for a point
- Parameters:
database_path – Path to database
point – A PointDirectory instance, containing Gaussian/AIMAll outputs that can be written to the database.
Note
Even if atomic data (.int file) is missing for a particular atom in the system, the information for the point will still be added to the database. This is because the rest the point can still be used in the training set for the other atoms.
- get_json_db_info(db_path)
Gets important information from json database (a directory containing multiple json files) and returns point ids, atom names, and full pandas dataframe, which can be processed into atomic csvs
- Parameters:
db_path – path to directory containing json files storing data Could be a single directory or a parent directory with multiple dirs inside.