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ENH: Add the initial implementation of a new (faster) bulkiness workflow #100

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Merged
BvB93 merged 1 commit into from
Jun 2, 2021
Merged

ENH: Add the initial implementation of a new (faster) bulkiness workflow #100

BvB93 merged 1 commit into from
Jun 2, 2021

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@BvB93 BvB93 commented Jun 2, 2021

Adds a new fast implementation of the bulkiness workflow, one that is independent of the molecules conformation.
It's not nicely exposed via a recipe as of yet, but the API is there.

Examples

>>> from scm.plams import Molecule, Atom
>>> from nanoCAT.bulk import GraphConstructor, yield_distances

>>> mol: Molecule = ...
>>> anchor: Atom = ...

>>> constructor = GraphConstructor(mol)
>>> mol_start, graph_dict = constructor(anchor)
>>> sum(yield_distances(graph_dict, mol_start))
21.58389271

@BvB93 BvB93 added the enhancement New feature or request label Jun 2, 2021
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codecov bot commented Jun 2, 2021 •
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Codecov Report

Merging #100 (bc2cf10) into master (cbc520d) will increase coverage by 0.24%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #100      +/-   ##
==========================================
+ Coverage   36.50%   36.75%   +0.24%     
==========================================
  Files          33       35       +2     
  Lines        2509     2639     +130     
==========================================
+ Hits          916      970      +54     
- Misses       1593     1669      +76
Impacted Files Coverage Δ
nanoCAT/__init__.py 100.00% <ø> (ø)
nanoCAT/bulk/__init__.py 0.00% <0.00%> (ø)
nanoCAT/bulk/mol_graph.py 0.00% <0.00%> (ø)
nanoCAT/recipes/fast_sigma.py 46.60% <0.00%> (+12.89%) ⬆️

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@BvB93 BvB93 merged commit e86657e into master Jun 2, 2021
@BvB93 BvB93 deleted the chain_bulk branch June 2, 2021 19:44
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