Closed aleksy-k closed 1 year ago
oh alsotemperature
-> temp
for naming consistency with the rest of the code (wish it was temperature
, but feels like we're stuck now!)
All comments look good (but please see the one RE self.sort() ) - will rebase to v1.4.0
Merging #256 (fc24d58) into v1.4.0 (db4df39) will increase coverage by
5.60%
. The diff coverage is15.62%
.
@@ Coverage Diff @@
## v1.4.0 #256 +/- ##
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+ Coverage 91.61% 97.21% +5.60%
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Files 195 195
Lines 20403 20435 +32
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+ Hits 18692 19866 +1174
+ Misses 1711 569 -1142
Flag | Coverage Δ | |
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unittests | 97.21% <15.62%> (+5.60%) |
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Impacted Files | Coverage Δ | |
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autode/conformers/conformers.py | 80.88% <7.14%> (-16.34%) |
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autode/conformers/conformer.py | 98.63% <75.00%> (-1.37%) |
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autode/wrappers/keywords/keywords.py | 99.67% <0.00%> (+0.32%) |
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autode/calculations/calculation.py | 99.31% <0.00%> (+0.68%) |
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autode/wrappers/methods.py | 95.00% <0.00%> (+0.83%) |
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autode/path/path.py | 98.85% <0.00%> (+1.14%) |
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tests/test_species.py | 100.00% <0.00%> (+1.21%) |
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autode/values.py | 100.00% <0.00%> (+1.39%) |
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autode/opt/coordinates/base.py | 100.00% <0.00%> (+1.62%) |
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autode/transition_states/templates.py | 93.85% <0.00%> (+1.67%) |
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... and 60 more |
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basically just needs some tests now – lovely jubbly
Might need to assert energy is not None?
will need a new PR against the v1.4.1 branch
Added Boltzmann prune. Keeps conformers up to threshold, including the final conformers that takes the cumulative threshold over the threshold.
Checklist