Closed BvB93 closed 3 years ago
Merging #100 (bc2cf10) into master (cbc520d) will increase coverage by
0.24%
. The diff coverage is0.00%
.
@@ 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: |
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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