codtools.cif_base¶

Description¶

This plugin is designed for filter-like codes from the cod-tools package, but can be adapted to any command line utilities, accepting CIF file as standard input and producing CIF file as standard output and messages/errors in the standard output (if any), without modifications.

Supported codes¶

cif_adjust_journal_name_volume
cif_CODify
cif_correct_tags
cif_create_AMCSD_pressure_temp_tags
cif_estimate_spacegroup
cif_eval_numbers
cif_fillcell
cif_filter
cif_fix_values
cif_hkl_check
cif_mark_disorder
cif_molecule
cif_p1
cif_reformat_AMCSD_author_names
cif_reformat_pubmed_author_names
cif_reformat_uppercase_author_names
cif_select 1
cif_set_value
cif_symop_apply

Inputs¶

CifData
A CIF file.

Dict (optional)

Contains the command line parameters, specified in key-value fashion. Leading dashes (single or double) must be stripped from the keys. Values can be arrays with multiple items. Keys without values should point to boolean True value. In example:

calc = Code.get_from_string('cif_filter').new_calc()
calc.use_parameters(Dict(dict={
        's'                       : True,
        'exclude-empty-tags'      : True,
        'dont-reformat-spacegroup': True,
        'add-cif-header'          : [ 'standard.txt', 'user.txt' ],
        'bibliography'            : 'bibliography.cif',
    }))

is equivallent to command line:

cif_filter \
    -s \
    --exclude-empty-tags \
    --dont-reformat-spacegroup \
    --add-cif-header standard.txt \
    --add-cif-header user.txt \
    --bibliography bibliography.cif

Note

it should be kept in mind that no escaping of Shell metacharacters are performed by the plugin. AiiDA encloses each command line argument with single quotes and that’s being relied on.

Outputs¶

CifData
A CIF file.

Dict (optional)

Contains lines of output messages and/or errors. For example:

print load_node(1, parent_class=Dict).get_dict()

would print:

{'output_messages': ['cif_cod_check: test.cif data_4000000: _publ_section_title is undefined']}

Errors¶

Run-time errors are returned line-by-line in the Dict object.

Footnotes

1: Only with the --output-cif command line option.