Closed BvB93 closed 2 years ago
Merging #252 (0cbd408) into master (b4792ec) will increase coverage by
0.20%
. The diff coverage is53.84%
.
@@ Coverage Diff @@
## master #252 +/- ##
==========================================
+ Coverage 68.21% 68.41% +0.20%
==========================================
Files 51 51
Lines 4241 4227 -14
Branches 791 788 -3
==========================================
- Hits 2893 2892 -1
+ Misses 1176 1161 -15
- Partials 172 174 +2
Impacted Files | Coverage Δ | |
---|---|---|
CAT/attachment/ligand_attach.py | 78.44% <40.00%> (+3.36%) |
:arrow_up: |
CAT/attachment/core_anchoring.py | 75.00% <100.00%> (ø) |
|
CAT/attachment/ligand_anchoring.py | 84.74% <100.00%> (ø) |
|
CAT/data_handling/mol_import.py | 73.72% <100.00%> (ø) |
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Mm, a bit confused about the (unrelated) failing tests here. Will investigate further.
_______________ ERROR at setup of TestCoreAnchor.test_bonds[HCl] _______________
tests/test_ligand_attach.py:209: in run_cat
qd_df, _, _ = prep(arg)
CAT/base.py:120: in prep
core_df = prep_core(core_df)
CAT/base.py:219: in prep_core
idx_tuples = [set_core_anchors(i, anchor_tup, allignment_tup, subset) for i in core_df[MOL]]
CAT/base.py:219: in <listcomp>
idx_tuples = [set_core_anchors(i, anchor_tup, allignment_tup, subset) for i in core_df[MOL]]
CAT/attachment/core_anchoring.py:51: in set_core_anchors
anchor_idx = np.fromiter(anchors, count=len(anchors), dtype=np.int64)
E ValueError: invalid literal for int() with base 10: 'mro'
Eh, the pre-release
test-run is currently failing due to some upstream issues (xref https://github.com/SCM-NV/PLAMS/issues/117), but besides that everything finally seems to be up and running.
cc @juliette1996
The
anchor.kind = "mean"
keyword would previously put the ligand in the correct translation and rotation, but would fail to use this information when actually combining the core and ligands into a single quantum dot.Examples
An example of a superimposed core and it's QD, both carboxyl oxygens being used as
mean
anchor: