duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165 stars 51 forks source link

V1.4.0 #281

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

autodE v1.4.0 release 🚀


Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #281 (fa2b22b) into master (161818c) will increase coverage by 0.03%. The diff coverage is 95.31%.

@@            Coverage Diff             @@
##           master     #281      +/-   ##
==========================================
+ Coverage   97.16%   97.19%   +0.03%     
==========================================
  Files         196      201       +5     
  Lines       20214    22368    +2154     
==========================================
+ Hits        19641    21741    +2100     
- Misses        573      627      +54     
Flag Coverage Δ
unittests 97.19% <95.31%> (+0.03%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Changed Coverage Δ
autode/transition_states/templates.py 93.85% <ø> (ø)
autode/wrappers/keywords/basis_sets.py 100.00% <ø> (ø)
tests/test_conf_gen.py 100.00% <ø> (ø)
tests/test_pes/test_rs.py 97.19% <ø> (ø)
autode/utils.py 81.92% <48.45%> (-14.13%) :arrow_down:
tests/test_utils.py 83.52% <61.38%> (-13.00%) :arrow_down:
tests/test_graphs.py 98.93% <66.66%> (-1.07%) :arrow_down:
autode/transition_states/transition_state.py 75.00% <70.58%> (+10.48%) :arrow_up:
autode/transition_states/base.py 73.07% <76.92%> (+1.07%) :arrow_up:
autode/opt/coordinates/internals.py 97.22% <83.33%> (-0.88%) :arrow_down:
... and 120 more

... and 3 files with indirect coverage changes