Executables

A series of helpful executables included in the installation.

Databasing

Getting the values of systems in the database

get-values path/to/database.db --name name --path key1 key2..

This allows the listing of the values in a database for entries (all if name not set). Each key in path is a step into the dictionary entry.properties.

If you do not know what is in the database, you can run

get-values path/to/database.db --paths

This will show all paths in entry.properties. Not all entries will have all properties.

Rows of this output can be copied as key1, key2… by splitting on ..

Getting the energies of systems in the database

get-energies path/to/database.db --name name --min min_energy --max max_energy

Here, the energy is always energy_per_bb. name is optional, it will go through the whole database if not set.

Deleting a property from all entries in a database

delete-property path/to/database.db --name name --path path

In this case you must use the JSON path of format: "\$key1.key2". This is explained further in the atomlite documentation

Deleting an entry from a database

delete-entry path/to/database.db --name name