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Fix combinations of concentration ranges for RMG SA #131

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@alongd alongd commented May 30, 2023

Fixes the get_species_concentration_lists_from_ranged_params() method in RMGConstantTP(), adding tests for the different use cases.

temperature=(500.0, 'K'),
pressure=(1.0, 'bar'),
initialMoleFractions={
'FA': 4.0,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
Dictionary key 'FA' is subsequently
overwritten
.
initialMoleFractions={
'FA': 4.0,
'N2': 3.76,
'FA': 2.5,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
temperature=(500.0, 'K'),
pressure=(10.0, 'bar'),
initialMoleFractions={
'FA': 4.0,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
Dictionary key 'FA' is subsequently
overwritten
.
initialMoleFractions={
'FA': 4.0,
'N2': 3.76,
'FA': 2.5,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
temperature=(500.0, 'K'),
pressure=(100.0, 'bar'),
initialMoleFractions={
'FA': 4.0,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
Dictionary key 'FA' is subsequently
overwritten
.
initialMoleFractions={
'FA': 4.0,
'N2': 3.76,
'FA': 2.5,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
temperature=(2000.0, 'K'),
pressure=(10.0, 'bar'),
initialMoleFractions={
'FA': 4.0,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
Dictionary key 'FA' is subsequently
overwritten
.
initialMoleFractions={
'FA': 4.0,
'N2': 3.76,
'FA': 2.5,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
temperature=(2000.0, 'K'),
pressure=(100.0, 'bar'),
initialMoleFractions={
'FA': 4.0,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
Dictionary key 'FA' is subsequently
overwritten
.
initialMoleFractions={
'FA': 4.0,
'N2': 3.76,
'FA': 2.5,

Check warning

Code scanning / CodeQL

Duplicate key in dict literal Warning test

Dictionary key 'FA' is subsequently
overwritten
.
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Codecov Report

Attention: Patch coverage is 82.94931% with 74 lines in your changes are missing coverage. Please review.

Project coverage is 75.30%. Comparing base (2de3b76) to head (bcb7d2e).
Report is 101 commits behind head on main.

❗ Current head bcb7d2e differs from pull request most recent head d4e5bb5. Consider uploading reports for the commit d4e5bb5 to get more accurate results

Files Patch % Lines
t3/utils/flux.py 81.42% 52 Missing and 13 partials ⚠️
t3/utils/fix_cantera.py 90.66% 3 Missing and 4 partials ⚠️
t3/simulate/rmg_constantTP.py 75.00% 1 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #131      +/-   ##
==========================================
+ Coverage   73.46%   75.30%   +1.83%     
==========================================
  Files          22       24       +2     
  Lines        2891     3317     +426     
  Branches      762      854      +92     
==========================================
+ Hits         2124     2498     +374     
- Misses        552      586      +34     
- Partials      215      233      +18     
Flag Coverage Δ
unittests 75.30% <82.94%> (?)

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@alongd alongd marked this pull request as ready for review May 2, 2024 10:39
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