ReactionMechanismGenerator / T3

The Tandem Tool (T3) for automated chemical kinetic model development
https://reactionmechanismgenerator.github.io/T3/
MIT License
12 stars 5 forks source link

Added auto-completion for RMG thermo and kinetics libraries based on the chemistry set #160

Closed alongd closed 2 weeks ago

alongd commented 2 weeks ago

RMG's libraries are an important asset, yet it takes an expert to know which library to use per application. This contribution added a feature that allows users to request auto-completion for their libraries by just describing the application of their chemistry set: ['primary', 'nitrogen', 'sulfur', 'combustion', 'CH_pyrolysis'] The recommended libraries will be appended in addition to any user-supplied libraries (not adding duplicates) Tests were added

codecov-commenter commented 2 weeks ago

Codecov Report

Attention: Patch coverage is 72.72727% with 12 lines in your changes missing coverage. Please review.

Project coverage is 47.54%. Comparing base (2dbc42a) to head (20ac269).

Files with missing lines Patch % Lines
t3/schema.py 53.33% 7 Missing :warning:
t3/main.py 80.76% 2 Missing and 3 partials :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #160 +/- ## ========================================== + Coverage 47.30% 47.54% +0.23% ========================================== Files 25 25 Lines 3420 3458 +38 Branches 922 934 +12 ========================================== + Hits 1618 1644 +26 - Misses 1597 1606 +9 - Partials 205 208 +3 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/T3/pull/160/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [](https://app.codecov.io/gh/ReactionMechanismGenerator/T3/pull/160/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `?` | | | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/T3/pull/160/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `47.54% <72.72%> (+0.23%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator#carryforward-flags-in-the-pull-request-comment) to find out more.

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