Closed BvB93 closed 2 years ago
Merging #259 (e5c4ded) into master (ad4892b) will decrease coverage by
0.28%
. The diff coverage is75.51%
.
@@ Coverage Diff @@
## master #259 +/- ##
==========================================
- Coverage 68.32% 68.04% -0.29%
==========================================
Files 51 51
Lines 4237 4259 +22
Branches 793 798 +5
==========================================
+ Hits 2895 2898 +3
- Misses 1166 1179 +13
- Partials 176 182 +6
Impacted Files | Coverage Δ | |
---|---|---|
CAT/data_handling/validation_schemas.py | 90.65% <ø> (ø) |
|
CAT/attachment/core_anchoring.py | 72.94% <70.00%> (-2.06%) |
:arrow_down: |
CAT/__version__.py | 100.00% <100.00%> (ø) |
|
CAT/attachment/ligand_attach.py | 78.30% <100.00%> (-0.14%) |
:arrow_down: |
CAT/data_handling/anchor_parsing.py | 100.00% <100.00%> (ø) |
|
CAT/multi_ligand.py | 64.19% <100.00%> (-13.59%) |
:arrow_down: |
CAT/utils.py | 69.64% <100.00%> (ø) |
|
CAT/workflows/workflow.py | 74.62% <0.00%> (-0.76%) |
:arrow_down: |
CAT/base.py | 63.90% <0.00%> (+1.18%) |
:arrow_up: |
Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.
closes https://github.com/nlesc-nano/CAT/issues/255, cc @juliette1996
Add support for poly atomic core anchors such that the likes of, e.g., acetate-passivated cores can be supplied as input cores, the acetate in this case being replaced with actual ligands. Among others this includes the new
core.optional.allignment = "anchor"
option, which can be used for defining core vectors based on those from polyatomic core anchors.Examples
Example involving an acetate anchor.