0.5 breaking changes - Githubissues

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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0.5 breaking changes #160

Open longemen3000 opened 1 year ago

longemen3000 commented 1 year ago

[x] Remove the sparse solver for Association, the cost of building sparse matrices is not worth it, specially with combining rules. if we implement that + an special, non-allocating rule for association with 1-site, 1-comp, will allow 0 allocations PCSAFT.
[ ] Rename x_userlocations to x_userparams (@pw0908). now that we accept parameters, seems a better name indeed
[ ] There is still the problem with what should be the output from tp_flash models. we need to return the volumes, and the phases. maybe as a named tuple?
[x] Multiparameter models (#148)

pw0908 commented 1 year ago

Some additional features to add (non-breaking):

[ ] Calculate AADs for each experimental data set in parameter estimation.
[ ] Export the parameters in a given model to csvs (making our lives easier when doing parameter estimation).
[x] Since we're messing around with the reader, add a feature to read in sigma profiles.

longemen3000 commented 1 year ago

On the sigma profiles, if we don't include the meta field (a JSON file),then reading those seems straightforward. i could whip up a reader, but i would need some examples to see what are the possible universe of valid profiles to parse On the parameter writing, we kind of already have a writer (ParamTable can write to disk) but given that now we can pass those parameters directly, i would say that we should deprecate that and adapt the current writer to take all the params in a model recursively.