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ClapeyronThermo / Clapeyron.jl

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
MIT License
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Update cosmosac #204

Closed pw0908 closed 1 year ago

pw0908 commented 1 year ago

Added functionalities where, if COSMO-SAC parameters are not in the Clapeyron database, they will be looked up in the NIST/COSMOSAC database.

@ianhbell do you have any opposition to this? We can add the relevant references to the model to ensure both your database and the folks who built the database receive the appropriate recognition.

codecov[bot] commented 1 year ago

Codecov Report

Merging #204 (a28701e) into master (e53d32a) will decrease coverage by 1.14%. Report is 58 commits behind head on master. The diff coverage is 46.06%.

@@            Coverage Diff             @@
##           master     #204      +/-   ##
==========================================
- Coverage   83.16%   82.02%   -1.14%     
==========================================
  Files         251      258       +7     
  Lines       16150    16572     +422     
==========================================
+ Hits        13431    13594     +163     
- Misses       2719     2978     +259
Files Changed Coverage Δ
ext/ClapeyronCoolPropExt.jl 11.76% <0.00%> (-88.24%) :arrow_down:
src/Clapeyron.jl 100.00% <ø> (ø)
src/models/Activity/COSMOSAC/utils.jl 62.50% <0.00%> (-28.41%) :arrow_down:
src/models/EmpiricHelmholtz/SingleFluid/parser.jl 77.19% <ø> (ø)
src/models/cubic/PR/variants/PR78.jl 100.00% <ø> (ø)
src/models/cubic/PR/variants/UMRPR.jl 100.00% <ø> (ø)
src/models/cubic/PR/variants/VTPR.jl 100.00% <ø> (ø)
src/models/cubic/RK/variants/tcRK.jl 0.00% <0.00%> (ø)
src/models/cubic/alphas/BM.jl 95.65% <ø> (ø)
src/models/cubic/alphas/MT.jl 50.00% <ø> (ø)
... and 30 more
ianhbell commented 1 year ago

That makes sense to me. I would recommend a strong comment in the docs, perhaps a print statement in the console that you must manually silence, indicating the license terms within which the COSMO-SAC files are made available. They are not allowed to be used for all purposes.

pw0908 commented 1 year ago

Great! I've changed the implementation so that users must intentionally select the nist database to use it, at which point a warning is thrown to let them know to check the license.

The docs themselves are getting an overhaul on a separate branch where I've added similar warnings.

longemen3000 commented 1 year ago

test fail is unrelated