catkit.pawprint package¶
Submodules¶
catkit.pawprint.generator module¶
-
class
catkit.pawprint.generator.
Fingerprinter
(images=None)[source]¶ Parent class for all fingerprint generators.
-
get_fp
(parameters, operation_list)[source]¶ Return the fingerprints for a list of images of single atoms object for the given parameters.
Parameters: - parameters (list of str) – Names of seeding parameters available in the parameters database.
- operation_list (list of functions) – A list of operation functions to produce the fingerprints from.
Returns: fingerprints – Fingerprints for the images produced from the provided seed parameters.
Return type: ndarray (n, m)
-
-
catkit.pawprint.generator.
get_connectivity
(atoms, method=None)[source]¶ Returns an estimate of the connectivity matrix for a given atoms-object from CatGen.
Parameters: Returns: connectivity – Estimated connectivity matrix where n is the number of atoms in the atoms-object.
Return type: ndarray (n, n)
catkit.pawprint.operations module¶
-
catkit.pawprint.operations.
autocorrelation
(atoms=None, atoms_parameters=None, connectivity=None, d=0)[source]¶ Autocorrelation convolution for systems without pbc.
-
catkit.pawprint.operations.
bonding_convolution
(atoms=None, atoms_parameters=None, connectivity=None)[source]¶ Perform convolution of metal atoms with bonded adsorbates.
Module contents¶
-
class
catkit.pawprint.
Fingerprinter
(images=None)[source]¶ Parent class for all fingerprint generators.
-
get_fp
(parameters, operation_list)[source]¶ Return the fingerprints for a list of images of single atoms object for the given parameters.
Parameters: - parameters (list of str) – Names of seeding parameters available in the parameters database.
- operation_list (list of functions) – A list of operation functions to produce the fingerprints from.
Returns: fingerprints – Fingerprints for the images produced from the provided seed parameters.
Return type: ndarray (n, m)
-