Closed BvB93 closed 3 years ago
Merging #73 (7f07362) into master (131159b) will increase coverage by
1.17%
. The diff coverage is85.91%
.
@@ Coverage Diff @@
## master #73 +/- ##
==========================================
+ Coverage 34.78% 35.96% +1.17%
==========================================
Files 31 32 +1
Lines 2153 2208 +55
==========================================
+ Hits 749 794 +45
- Misses 1404 1414 +10
Impacted Files | Coverage Δ | |
---|---|---|
nanoCAT/recipes/bulk.py | 92.30% <ø> (ø) |
|
nanoCAT/recipes/cdft_utils.py | 58.06% <ø> (ø) |
|
nanoCAT/recipes/charges.py | 28.94% <ø> (ø) |
|
nanoCAT/recipes/coordination_number.py | 100.00% <ø> (ø) |
|
nanoCAT/recipes/entropy.py | 34.78% <ø> (ø) |
|
nanoCAT/recipes/mark_surface.py | 96.29% <ø> (ø) |
|
nanoCAT/recipes/mol_filter.py | 52.94% <ø> (ø) |
|
nanoCAT/recipes/multi_lig_job.py | 21.01% <ø> (ø) |
|
nanoCAT/recipes/dissociation.py | 82.35% <85.71%> (ø) |
|
nanoCAT/recipes/__init__.py | 100.00% <100.00%> (ø) |
|
... and 1 more |
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This PR adds a new recipe for removing
XY
fragments from the bulk of a molecule.