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46320cb
Draft benchmarking module
ugognw Jun 17, 2025
87620d9
Major refactor
ugognw Jun 17, 2025
20e0973
Don't explicitly create soln; drafted CRC loader
ugognw Jun 17, 2025
61b03ad
Draft parsers for benchmarking data sources
ugognw Jun 17, 2025
70b7b16
Implement function to calculate mean activity
ugognw Jun 17, 2025
c4965e4
Clean up functions; add docstrings
ugognw Jun 18, 2025
abd1c04
Fix type hints
ugognw Jun 18, 2025
248585d
Fix docstrings and errors
ugognw Jun 18, 2025
8d3b943
Move reference data loading to own module
ugognw Jun 18, 2025
62c26e5
Sketch loading functions
ugognw Jun 18, 2025
32b74df
Remove parsers
ugognw Jun 18, 2025
4cc1b5e
Remove todos
ugognw Jun 18, 2025
1862e00
Optimized strategy-switching algorithm for sources
ugognw Jun 18, 2025
39679fa
Parse dataset values into Quantity objects
ugognw Jun 19, 2025
f26ec0e
Draft benchmark tests
ugognw Jun 19, 2025
526ec71
Convert solute and solution data values
ugognw Jun 19, 2025
5cb8843
Rename property to match conventional name
ugognw Jun 19, 2025
2d113d6
Expand benchmark unit tests
ugognw Jun 19, 2025
cf247ce
Fix property retrieval, RMSE calc; rename vars
ugognw Jun 19, 2025
8743883
Fix implementation of RMSE
ugognw Jun 19, 2025
d8aeaa0
Add molar conductivity reference data
ugognw Jun 19, 2025
66dee23
Rename function for clarity
ugognw Jun 19, 2025
ffbd84f
Add utility to create BenchmarkEntry
ugognw Jun 19, 2025
e0002c8
Remove extra Salt key; fix reduce signature
ugognw Jun 19, 2025
85277fd
Create source fixture
ugognw Jun 19, 2025
fd05ceb
Add more properties
ugognw Jun 19, 2025
ce7b4c0
Add CRC DB files
ugognw Jun 19, 2025
fa9fad7
Rename function
ugognw Jun 19, 2025
7898141
Update CRC data
ugognw Jun 19, 2025
3f6b468
Remove empty file
ugognw Jun 19, 2025
8c5747c
Fix type hints
ugognw Jun 19, 2025
b5e7f62
Write new signature for benchmark_engine
ugognw Jun 21, 2025
a1ac0b5
Add solns/props in load_dataset/BenchmarkEntry
ugognw Jun 21, 2025
a613aaa
Defer decision on key structure
ugognw Jun 21, 2025
dc3eab1
Use same data structures for engine/reference data
ugognw Jun 21, 2025
178f49e
Implement reference/calculated for calculate_stats
ugognw Jun 21, 2025
eaff9a9
Reorder functions in order or use
ugognw Jun 22, 2025
11329f0
Update docstrings; remove unneeded func
ugognw Jun 22, 2025
f129c93
Remove database file
ugognw Jun 22, 2025
f7fb349
Update database files
ugognw Jun 22, 2025
6092c0b
Update tests; shrink solution properties tested
ugognw Jun 22, 2025
48f80bb
Remove use of FormulaDict; fix bugs
ugognw Jun 22, 2025
6160eb0
Polish docstrings
ugognw Jun 22, 2025
df0063a
Add units for concentration in SolutionKey
ugognw Jun 22, 2025
a6f8678
Add more unit tests
ugognw Jun 22, 2025
5a025b2
Update module docstring
ugognw Jun 22, 2025
c0dc6fb
Exclude the solvent from the solution key
ugognw Jun 22, 2025
e72d68b
Outline additional unit tests
ugognw Jun 22, 2025
bbb1b02
Fix language in docstrings
ugognw Jun 22, 2025
5d17d08
Revise docstrings
ugognw Jun 22, 2025
ced1b68
Update docstrings; Fix metric args
ugognw Jun 22, 2025
1d041e7
Fix typo
ugognw Jun 22, 2025
cc94ea8
Add example for load_dataset
ugognw Jun 22, 2025
82e06df
Add benchmarking to docs
ugognw Jun 23, 2025
ae02065
Merge branch 'main' into benchmarking-suite
rkingsbury Jul 28, 2025
a5516c8
Merge branch 'main' into benchmarking-suite
rkingsbury Sep 2, 2025
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7 changes: 7 additions & 0 deletions docs/internal.md
Original file line number Diff line number Diff line change
Expand Up @@ -19,6 +19,13 @@ These internal modules are used by `Solution` but typically are not directly acc
:members:
```

## Engine Benchmarking module

```{eval-rst}
.. automodule:: pyEQL.benchmark
:members:
```

## Activity Correction functions

```{eval-rst}
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