duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

DHS code improvements #280

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

Checklist

codecov[bot] commented 1 year ago

Codecov Report

Merging #280 (3e50e73) into v1.4.0 (e05752d) will increase coverage by 0.00%. The diff coverage is 97.96%.

@@           Coverage Diff            @@
##           v1.4.0     #280    +/-   ##
========================================
  Coverage   97.32%   97.33%            
========================================
  Files         203      203            
  Lines       22055    22440   +385     
========================================
+ Hits        21466    21841   +375     
- Misses        589      599    +10     
Flag Coverage Δ
unittests 97.33% <97.96%> (+<0.01%) :arrow_up:

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

Impacted Files Coverage Δ
autode/transition_states/templates.py 93.85% <ø> (ø)
autode/wrappers/keywords/basis_sets.py 100.00% <ø> (ø)
tests/benchmark.py 0.00% <ø> (ø)
tests/test_opt/setup.py 0.00% <0.00%> (ø)
tests/test_pes/test_rs.py 97.19% <ø> (ø)
autode/transition_states/base.py 73.07% <76.92%> (+1.07%) :arrow_up:
autode/path/adaptive.py 91.48% <77.77%> (-1.11%) :arrow_down:
autode/opt/coordinates/internals.py 97.22% <83.33%> (-0.88%) :arrow_down:
autode/transition_states/transition_state.py 75.00% <86.95%> (+0.32%) :arrow_up:
autode/opt/optimisers/trust_region.py 94.28% <87.50%> (-0.78%) :arrow_down:
... and 98 more
shoubhikraj commented 1 year ago

@t-young31 Feel free to merge the PR