search

nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.
Other
3 stars 2 forks source link

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

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

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
codecov[bot] commented 3 years ago

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%) :arrow_up:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update cbc520d...bc2cf10. Read the comment docs.