Creating Basis Set Bundles

About Bundles

Bundles are archive files (zip or tar.bz2) that contain all the basis sets in a given format. The archives also include references and notes for each basis set, as well as notes for each basis set family.

Creating via python

Bundles can be created with the bundle.create_bundle() function. By default, the type of archive will be deduced from the extension, although this can be overridden with the archive_type option.

An alternate location of data to export can be specified with data_dir:

>>> # Create /tmp/all_nwchem.zip from all basis sets
>>> # in nwchem format. All references will be in bibtex
>>> basis_set_exchange.create_bundle('/tmp/all_nwchem.zip', 'nwchem', 'bib')

>>> # Create /tmp/all_g94.tar.bz2 from all basis sets
>>> # in gaussian94 format. All references will be in json
>>> basis_set_exchange.create_bundle('/tmp/all_g94.tar.bz2', 'gaussian94', 'json')

Creating via the command line

The same functionality can be accessed via the command-line interface:

bse create-bundle nwchem bib /tmp/all_nwchem.zip