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A
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B
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C
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D
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E
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F
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G
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H
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I
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L
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M
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N
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O
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P
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R
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S
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T
A
add_adsorbate() (catkit.gen.adsorption.Builder method)
add_adsorbates() (catkit.gen.adsorption.Builder method)
adj (catkit.gratoms.Gratoms attribute)
adsorption_sites() (catkit.gen.surface.SlabGenerator method)
AdsorptionSites (class in catkit.gen.adsorption)
align_crystal() (catkit.gen.surface.SlabGenerator method)
array_to_list() (in module catkit.flow.fwio)
atoms_to_encode() (in module catkit.flow.fwio)
autocorrelation() (in module catkit.pawprint.operations)
B
bin_hydrogen() (in module catkit.gen.molecules)
bonding_convolution() (in module catkit.pawprint.operations)
Builder (class in catkit.gen.adsorption)
bulk() (in module catkit.build)
bulk_relaxation() (catkit.flow.Laminar method)
C
catkit.build (module)
catkit.enumeration (module)
catkit.flow (module)
catkit.flow.fwio (module)
catkit.gen (module)
catkit.gen.adsorption (module)
catkit.gen.analysis (module)
catkit.gen.analysis.classifier (module)
catkit.gen.analysis.matching (module)
catkit.gen.molecules (module)
catkit.gen.pathways (module)
catkit.gen.route (module)
catkit.gen.surface (module)
catkit.gen.utils (module)
catkit.gratoms (module)
catkit.learn (module)
catkit.pawprint (module)
catkit.pawprint.generator (module)
catkit.pawprint.operations (module)
Classifier (class in catkit.gen.analysis)
(class in catkit.gen.analysis.classifier)
connectivity (catkit.gratoms.Gratoms attribute)
connectivity_to_edges() (in module catkit.gen.utils)
convert_miller_index() (in module catkit.gen.surface)
copy() (catkit.gratoms.Gratoms method)
create_table() (catkit.gen.pathways.ReactionNetwork method)
(catkit.pawprint.FingerprintDB method)
D
degree (catkit.gratoms.Gratoms attribute)
derived_fp() (in module catkit.pawprint.operations)
E
edges (catkit.gratoms.Gratoms attribute)
encode_to_atoms() (in module catkit.flow.fwio)
ex_sites() (catkit.gen.adsorption.AdsorptionSites method)
expand_cell() (in module catkit.gen.utils)
ext_gcd() (in module catkit.gen.utils)
F
fingerprint_entry() (catkit.pawprint.FingerprintDB method)
FingerprintDB (class in catkit.pawprint)
Fingerprinter (class in catkit.pawprint)
(class in catkit.pawprint.generator)
G
generate_indices() (in module catkit.gen.surface)
get_3D_positions() (in module catkit.gen.molecules)
get_adsorption_edges() (catkit.gen.adsorption.AdsorptionSites method)
get_adsorption_sites() (in module catkit.gen.adsorption)
get_adsorption_vectors() (catkit.gen.adsorption.AdsorptionSites method)
get_atomic_numbers() (in module catkit.gen.utils)
get_basis_vectors() (in module catkit.gen.utils)
get_chemical_tags() (catkit.gratoms.Gratoms method)
get_connectivity() (catkit.gen.adsorption.AdsorptionSites method)
(in module catkit.pawprint.generator)
get_coordinates() (catkit.gen.adsorption.AdsorptionSites method)
get_cutoff_neighbors() (in module catkit.gen.utils)
get_degenerate_indices() (in module catkit.gen.surface)
get_fingerprints() (catkit.pawprint.FingerprintDB method)
get_fp() (catkit.pawprint.Fingerprinter method)
(catkit.pawprint.generator.Fingerprinter method)
get_heppel_sellers() (in module catkit.gen.route)
get_integer_enumeration() (in module catkit.gen.utils)
get_neighbor_symbols() (catkit.gratoms.Gratoms method)
get_parameters() (catkit.pawprint.FingerprintDB method)
get_periodic_sites() (catkit.gen.adsorption.AdsorptionSites method)
get_reaction_routes() (in module catkit.gen.route)
get_reciprocal_vectors() (in module catkit.gen.utils)
get_reference_energies() (in module catkit.gen.utils)
get_response_reactions() (in module catkit.gen.route)
get_slab() (catkit.gen.surface.SlabGenerator method)
get_slab_basis() (catkit.gen.surface.SlabGenerator method)
get_surface_atoms() (catkit.gratoms.Gratoms method)
get_symmetric_sites() (catkit.gen.adsorption.AdsorptionSites method)
get_topologies() (in module catkit.gen.molecules)
get_topology() (catkit.gen.adsorption.AdsorptionSites method)
get_unique_coordinates() (in module catkit.gen.utils)
get_unique_indices() (in module catkit.gen.surface)
get_unique_terminations() (catkit.gen.surface.SlabGenerator method)
get_unique_xy() (in module catkit.gen.utils)
get_unsaturated_nodes() (catkit.gratoms.Gratoms method)
get_voronoi_neighbors() (in module catkit.gen.utils)
graph (catkit.gratoms.Gratoms attribute)
Gratoms (class in catkit.gratoms)
H
hydrogenate() (in module catkit.gen.molecules)
I
id_adsorbate_atoms() (catkit.gen.analysis.Classifier method)
(catkit.gen.analysis.classifier.Classifier method)
id_adsorbates() (catkit.gen.analysis.Classifier method)
(catkit.gen.analysis.classifier.Classifier method)
id_slab_atoms() (catkit.gen.analysis.Classifier method)
(catkit.gen.analysis.classifier.Classifier method)
id_surface_atoms() (catkit.gen.analysis.Classifier method)
(catkit.gen.analysis.classifier.Classifier method)
image_entry() (catkit.pawprint.FingerprintDB method)
is_isomorph() (catkit.gratoms.Gratoms method)
isomorphic_molecules() (in module catkit.gen.utils)
L
Laminar (class in catkit.flow)
layered_sum() (in module catkit.pawprint.operations)
list_gcd() (in module catkit.gen.utils)
load_3d_structures() (catkit.gen.pathways.ReactionNetwork method)
load_molecules() (catkit.gen.pathways.ReactionNetwork method)
load_pathways() (catkit.gen.pathways.ReactionNetwork method)
local_ads_metal_fp() (in module catkit.pawprint.operations)
M
make_symmetric() (catkit.gen.surface.SlabGenerator method)
matching_coordinates() (in module catkit.gen.utils)
matching_sites() (in module catkit.gen.utils)
molecule() (in module catkit.build)
molecule_search() (catkit.gen.pathways.ReactionNetwork method)
N
nodes (catkit.gratoms.Gratoms attribute)
O
online_learning() (in module catkit.learn)
optimizer() (in module catkit.learn)
P
parameter_entry() (catkit.pawprint.FingerprintDB method)
parse_slice() (in module catkit.gen.utils)
path_search() (catkit.gen.pathways.ReactionNetwork method)
periodic_convolution() (in module catkit.pawprint.operations)
plane_normal() (in module catkit.gen.utils)
plot() (catkit.gen.adsorption.AdsorptionSites method)
plot_reaction_network() (catkit.gen.pathways.ReactionNetwork method)
R
raw_properties() (in module catkit.pawprint.operations)
reactant_indices() (in module catkit.gen.analysis.matching)
ReactionNetwork (class in catkit.gen.pathways)
running_mean() (in module catkit.gen.utils)
S
save_3d_structure() (catkit.gen.pathways.ReactionNetwork method)
save_molecules() (catkit.gen.pathways.ReactionNetwork method)
save_pathways() (catkit.gen.pathways.ReactionNetwork method)
set_size() (catkit.gen.surface.SlabGenerator method)
set_surface_atoms() (catkit.gratoms.Gratoms method)
slab_indices() (in module catkit.gen.analysis.matching)
SlabGenerator (class in catkit.gen.surface)
submit_relaxation() (catkit.flow.Laminar method)
submit_relaxation_db() (catkit.flow.Laminar method)
surface() (in module catkit.build)
surfaces() (in module catkit.enumeration)
symmetry_equivalent_points() (in module catkit.gen.adsorption)
T
to_gratoms() (in module catkit.gen.utils)
transform_ab() (in module catkit.gen.surface)
trilaterate() (in module catkit.gen.utils)
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