Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add carbonate correction, ability to turn off enumeration parallelization, minor bug fixes, new numba #133

Merged
merged 16 commits into from
May 26, 2022

Conversation

mattmcdermott
Copy link
Member

This PR addresses some minor bug fixes and adds a few new features.

Fix:

  • Interpolated entries were not hashing correctly, making it impossible to compare them in a set comparison.
  • ReactionSet dataframes were not robust enough to different parameter sets.
  • Updated requirements with new numba 0.55.2
  • Changed name of CompetitivenessScoreCalculator to CompetitionScoreCalculator

New features:

  • Carbonate correction to improve formation energies of certain carbonates (where expt data is not available)
  • ability to modify all entries of a reaction to be at a new temperature

@mattmcdermott mattmcdermott added the release:minor Minor release label May 26, 2022
@codecov-commenter
Copy link

codecov-commenter commented May 26, 2022

Codecov Report

Merging #133 (7c6b045) into main (b0b6536) will increase coverage by 0.18%.
The diff coverage is 46.98%.

@@            Coverage Diff             @@
##             main     #133      +/-   ##
==========================================
+ Coverage   41.90%   42.08%   +0.18%     
==========================================
  Files          57       58       +1     
  Lines        3076     3141      +65     
  Branches      583      596      +13     
==========================================
+ Hits         1289     1322      +33     
- Misses       1743     1773      +30     
- Partials       44       46       +2     
Impacted Files Coverage Δ
src/rxn_network/costs/competition.py 0.00% <0.00%> (ø)
src/rxn_network/entries/gibbs.py 95.04% <ø> (+3.96%) ⬆️
src/rxn_network/enumerators/minimize.py 94.82% <ø> (ø)
src/rxn_network/firetasks/run_calc.py 0.00% <0.00%> (ø)
src/rxn_network/fireworks/core.py 0.00% <ø> (ø)
src/rxn_network/reactions/plotting.py 0.00% <0.00%> (ø)
src/rxn_network/thermo/chempot_diagram.py 66.30% <0.00%> (ø)
src/rxn_network/utils/models.py 0.00% <ø> (ø)
src/rxn_network/entries/entry_set.py 64.15% <50.00%> (-3.03%) ⬇️
src/rxn_network/entries/corrections.py 61.53% <61.53%> (ø)
... and 4 more

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 56a9d3d...7c6b045. Read the comment docs.

@mattmcdermott
Copy link
Member Author

All tests pass. Triggering auto-release.

@mattmcdermott mattmcdermott merged commit f85a827 into main May 26, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
release:minor Minor release
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants