attempting to figure out update in parameter(s)

feos-org · JelleLagerweij · May 16, 2025 · May 16, 2025 · May 16, 2025 · May 17, 2025
commit 962aef6dff563e07207a7f825cf18965b9ac33d8
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diff --git a/crates/feos-ad/CHANGELOG.md b/crates/feos-ad/CHANGELOG.md
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diff --git a/crates/feos-ad/src/core/mod.rs b/crates/feos-ad/src/core/mod.rs
diff --git a/crates/feos-ad/src/core/phase_equilibria.rs b/crates/feos-ad/src/core/phase_equilibria.rs
diff --git a/crates/feos-ad/src/core/residual.rs b/crates/feos-ad/src/core/residual.rs
diff --git a/crates/feos-ad/src/core/state.rs b/crates/feos-ad/src/core/state.rs
diff --git a/crates/feos-ad/src/core/total.rs b/crates/feos-ad/src/core/total.rs
diff --git a/crates/feos-ad/src/eos/gc_pcsaft.rs b/crates/feos-ad/src/eos/gc_pcsaft.rs
diff --git a/crates/feos-ad/src/eos/ideal_gas.rs b/crates/feos-ad/src/eos/ideal_gas.rs
diff --git a/crates/feos-ad/src/eos/mod.rs b/crates/feos-ad/src/eos/mod.rs
diff --git a/crates/feos-ad/src/eos/pcsaft/mod.rs b/crates/feos-ad/src/eos/pcsaft/mod.rs
diff --git a/crates/feos-ad/src/eos/pcsaft/pcsaft_binary.rs b/crates/feos-ad/src/eos/pcsaft/pcsaft_binary.rs
diff --git a/crates/feos-ad/src/eos/pcsaft/pcsaft_pure.rs b/crates/feos-ad/src/eos/pcsaft/pcsaft_pure.rs
diff --git a/crates/feos-ad/src/lib.rs b/crates/feos-ad/src/lib.rs
diff --git a/crates/feos-ad/src/parameter_fit/mod.rs b/crates/feos-ad/src/parameter_fit/mod.rs
diff --git a/crates/feos-core/CHANGELOG.md b/crates/feos-core/CHANGELOG.md
diff --git a/crates/feos-core/Cargo.toml b/crates/feos-core/Cargo.toml
diff --git a/crates/feos-core/README.md b/crates/feos-core/README.md
diff --git a/crates/feos-core/docs-header.html b/crates/feos-core/docs-header.html
diff --git a/crates/feos-core/src/cubic.rs b/crates/feos-core/src/cubic.rs
diff --git a/crates/feos-core/src/density_iteration.rs b/crates/feos-core/src/density_iteration.rs
diff --git a/crates/feos-core/src/equation_of_state/ideal_gas.rs b/crates/feos-core/src/equation_of_state/ideal_gas.rs
diff --git a/crates/feos-core/src/equation_of_state/mod.rs b/crates/feos-core/src/equation_of_state/mod.rs
diff --git a/crates/feos-core/src/equation_of_state/residual.rs b/crates/feos-core/src/equation_of_state/residual.rs
diff --git a/crates/feos-core/src/errors.rs b/crates/feos-core/src/errors.rs
diff --git a/crates/feos-core/src/lib.rs b/crates/feos-core/src/lib.rs
diff --git a/crates/feos-core/src/parameter/association.rs b/crates/feos-core/src/parameter/association.rs
diff --git a/crates/feos-core/src/parameter/chemical_record.rs b/crates/feos-core/src/parameter/chemical_record.rs
diff --git a/crates/feos-core/src/parameter/identifier.rs b/crates/feos-core/src/parameter/identifier.rs
diff --git a/crates/feos-core/src/parameter/mod.rs b/crates/feos-core/src/parameter/mod.rs
diff --git a/crates/feos-core/src/parameter/model_record.rs b/crates/feos-core/src/parameter/model_record.rs
diff --git a/crates/feos-core/src/parameter/segment.rs b/crates/feos-core/src/parameter/segment.rs
diff --git a/crates/feos-core/src/phase_equilibria/bubble_dew.rs b/crates/feos-core/src/phase_equilibria/bubble_dew.rs
diff --git a/crates/feos-core/src/phase_equilibria/mod.rs b/crates/feos-core/src/phase_equilibria/mod.rs
diff --git a/crates/feos-core/src/phase_equilibria/phase_diagram_binary.rs b/crates/feos-core/src/phase_equilibria/phase_diagram_binary.rs
diff --git a/crates/feos-core/src/phase_equilibria/phase_diagram_pure.rs b/crates/feos-core/src/phase_equilibria/phase_diagram_pure.rs
diff --git a/crates/feos-core/src/phase_equilibria/phase_envelope.rs b/crates/feos-core/src/phase_equilibria/phase_envelope.rs
diff --git a/crates/feos-core/src/phase_equilibria/stability_analysis.rs b/crates/feos-core/src/phase_equilibria/stability_analysis.rs
diff --git a/crates/feos-core/src/phase_equilibria/tp_flash.rs b/crates/feos-core/src/phase_equilibria/tp_flash.rs
diff --git a/crates/feos-core/src/phase_equilibria/vle_pure.rs b/crates/feos-core/src/phase_equilibria/vle_pure.rs
diff --git a/crates/feos-core/src/state/builder.rs b/crates/feos-core/src/state/builder.rs
diff --git a/crates/feos-core/src/state/cache.rs b/crates/feos-core/src/state/cache.rs
diff --git a/crates/feos-core/src/state/critical_point.rs b/crates/feos-core/src/state/critical_point.rs
diff --git a/crates/feos-core/src/state/mod.rs b/crates/feos-core/src/state/mod.rs
diff --git a/crates/feos-core/src/state/properties.rs b/crates/feos-core/src/state/properties.rs
diff --git a/crates/feos-core/src/state/residual_properties.rs b/crates/feos-core/src/state/residual_properties.rs
diff --git a/crates/feos-core/src/state/statevec.rs b/crates/feos-core/src/state/statevec.rs
diff --git a/crates/feos-core/tests/parameters.rs b/crates/feos-core/tests/parameters.rs
diff --git a/crates/feos-core/tests/test_parameters1.json b/crates/feos-core/tests/test_parameters1.json
diff --git a/crates/feos-core/tests/test_parameters2.json b/crates/feos-core/tests/test_parameters2.json
diff --git a/crates/feos-core/tests/test_parameters_binary.json b/crates/feos-core/tests/test_parameters_binary.json
diff --git a/crates/feos-derive/Cargo.toml b/crates/feos-derive/Cargo.toml
diff --git a/crates/feos-derive/README.md b/crates/feos-derive/README.md
diff --git a/crates/feos-derive/src/components.rs b/crates/feos-derive/src/components.rs
diff --git a/crates/feos-derive/src/dft.rs b/crates/feos-derive/src/dft.rs
diff --git a/crates/feos-derive/src/functional_contribution.rs b/crates/feos-derive/src/functional_contribution.rs
diff --git a/crates/feos-derive/src/ideal_gas.rs b/crates/feos-derive/src/ideal_gas.rs
diff --git a/crates/feos-derive/src/lib.rs b/crates/feos-derive/src/lib.rs
diff --git a/crates/feos-derive/src/residual.rs b/crates/feos-derive/src/residual.rs
diff --git a/crates/feos-dft/CHANGELOG.md b/crates/feos-dft/CHANGELOG.md
diff --git a/crates/feos-dft/Cargo.toml b/crates/feos-dft/Cargo.toml
diff --git a/crates/feos-dft/README.md b/crates/feos-dft/README.md
diff --git a/crates/feos-dft/docs-header.html b/crates/feos-dft/docs-header.html
diff --git a/crates/feos-dft/src/adsorption/external_potential.rs b/crates/feos-dft/src/adsorption/external_potential.rs
diff --git a/crates/feos-dft/src/adsorption/fea_potential.rs b/crates/feos-dft/src/adsorption/fea_potential.rs
diff --git a/crates/feos-dft/src/adsorption/mod.rs b/crates/feos-dft/src/adsorption/mod.rs
diff --git a/crates/feos-dft/src/adsorption/pore.rs b/crates/feos-dft/src/adsorption/pore.rs
diff --git a/crates/feos-dft/src/adsorption/pore2d.rs b/crates/feos-dft/src/adsorption/pore2d.rs
diff --git a/crates/feos-dft/src/adsorption/pore3d.rs b/crates/feos-dft/src/adsorption/pore3d.rs
diff --git a/crates/feos-dft/src/convolver/mod.rs b/crates/feos-dft/src/convolver/mod.rs
diff --git a/crates/feos-dft/src/convolver/periodic_convolver.rs b/crates/feos-dft/src/convolver/periodic_convolver.rs
diff --git a/crates/feos-dft/src/convolver/transform.rs b/crates/feos-dft/src/convolver/transform.rs
diff --git a/crates/feos-dft/src/functional.rs b/crates/feos-dft/src/functional.rs
diff --git a/crates/feos-dft/src/functional_contribution.rs b/crates/feos-dft/src/functional_contribution.rs
diff --git a/crates/feos-dft/src/geometry.rs b/crates/feos-dft/src/geometry.rs
diff --git a/crates/feos-dft/src/ideal_chain_contribution.rs b/crates/feos-dft/src/ideal_chain_contribution.rs
diff --git a/crates/feos-dft/src/interface/mod.rs b/crates/feos-dft/src/interface/mod.rs
diff --git a/crates/feos-dft/src/interface/surface_tension_diagram.rs b/crates/feos-dft/src/interface/surface_tension_diagram.rs
diff --git a/crates/feos-dft/src/lib.rs b/crates/feos-dft/src/lib.rs
diff --git a/crates/feos-dft/src/pdgt.rs b/crates/feos-dft/src/pdgt.rs
diff --git a/crates/feos-dft/src/profile/mod.rs b/crates/feos-dft/src/profile/mod.rs
diff --git a/crates/feos-dft/src/profile/properties.rs b/crates/feos-dft/src/profile/properties.rs
diff --git a/crates/feos-dft/src/solvation/mod.rs b/crates/feos-dft/src/solvation/mod.rs
diff --git a/crates/feos-dft/src/solvation/pair_correlation.rs b/crates/feos-dft/src/solvation/pair_correlation.rs
diff --git a/crates/feos-dft/src/solvation/solvation_profile.rs b/crates/feos-dft/src/solvation/solvation_profile.rs
diff --git a/crates/feos-dft/src/solver.rs b/crates/feos-dft/src/solver.rs
diff --git a/crates/feos-dft/src/weight_functions.rs b/crates/feos-dft/src/weight_functions.rs
diff --git a/crates/feos/Cargo.toml b/crates/feos/Cargo.toml
@@ -13,7 +13,7 @@ description = "FeOs - A framework for equations of state and classical density f
 [dependencies]
 quantity = { workspace = true }
 num-dual = { workspace = true }
-ndarray = { workspace = true} # updated without this feature?, features = ["serde"] }
+ndarray = { workspace = true } # updated without this feature?, features = ["serde"] }
 petgraph = { workspace = true, optional = true }
 thiserror = { workspace = true }
 num-traits = { workspace = true }
@@ -46,6 +46,7 @@ pets = []
 saftvrqmie = []
 saftvrmie = ["association"]
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
+cubic = []
 all_models = [
     "dft",
     "pcsaft",

diff --git a/crates/feos/benches/README.md b/crates/feos/benches/README.md
diff --git a/crates/feos/benches/contributions.rs b/crates/feos/benches/contributions.rs
diff --git a/crates/feos/benches/dft_pore.rs b/crates/feos/benches/dft_pore.rs
diff --git a/crates/feos/benches/dual_numbers.rs b/crates/feos/benches/dual_numbers.rs
diff --git a/crates/feos/benches/dual_numbers_saftvrmie.rs b/crates/feos/benches/dual_numbers_saftvrmie.rs
diff --git a/crates/feos/benches/state_creation.rs b/crates/feos/benches/state_creation.rs
diff --git a/crates/feos/benches/state_properties.rs b/crates/feos/benches/state_properties.rs
diff --git a/crates/feos/src/association/dft.rs b/crates/feos/src/association/dft.rs
diff --git a/crates/feos/src/association/mod.rs b/crates/feos/src/association/mod.rs
diff --git a/crates/feos/src/cubic/alpha/mathias_copeman.rs b/crates/feos/src/cubic/alpha/mathias_copeman.rs
diff --git a/crates/feos/src/cubic/alpha/mod.rs b/crates/feos/src/cubic/alpha/mod.rs
diff --git a/crates/feos/src/cubic/alpha/soave.rs b/crates/feos/src/cubic/alpha/soave.rs
diff --git a/crates/feos/src/cubic/alpha/twu.rs b/crates/feos/src/cubic/alpha/twu.rs
diff --git a/crates/feos/src/cubic/mixing_rules.rs b/crates/feos/src/cubic/mixing_rules.rs
diff --git a/crates/feos/src/cubic/mod.rs b/crates/feos/src/cubic/mod.rs
@@ -1,6 +1,6 @@
 use alpha::{Alpha, AlphaFunction, PengRobinson1976, RedlichKwong1972};
 use feos_core::FeosResult;
-use feos_core::parameter::Parameter;
+use feos_core::parameter::Parameters;
 use feos_core::{Components, Residual};
 use feos_core::{Molarweight, StateHD};
 use mixing_rules::{MixingRule, MixingRuleFunction, MixtureParameters, Quadratic};

diff --git a/crates/feos/src/cubic/parameters.rs b/crates/feos/src/cubic/parameters.rs
diff --git a/crates/feos/src/epcsaft/eos/born.rs b/crates/feos/src/epcsaft/eos/born.rs
diff --git a/crates/feos/src/epcsaft/eos/dispersion.rs b/crates/feos/src/epcsaft/eos/dispersion.rs
diff --git a/crates/feos/src/epcsaft/eos/hard_chain.rs b/crates/feos/src/epcsaft/eos/hard_chain.rs
diff --git a/crates/feos/src/epcsaft/eos/ionic.rs b/crates/feos/src/epcsaft/eos/ionic.rs
diff --git a/crates/feos/src/epcsaft/eos/mod.rs b/crates/feos/src/epcsaft/eos/mod.rs
diff --git a/crates/feos/src/epcsaft/eos/permittivity.rs b/crates/feos/src/epcsaft/eos/permittivity.rs
diff --git a/crates/feos/src/epcsaft/mod.rs b/crates/feos/src/epcsaft/mod.rs
diff --git a/crates/feos/src/epcsaft/parameters.rs b/crates/feos/src/epcsaft/parameters.rs
diff --git a/crates/feos/src/estimator/binary_vle.rs b/crates/feos/src/estimator/binary_vle.rs
diff --git a/crates/feos/src/estimator/dataset.rs b/crates/feos/src/estimator/dataset.rs
diff --git a/crates/feos/src/estimator/diffusion.rs b/crates/feos/src/estimator/diffusion.rs
diff --git a/crates/feos/src/estimator/estimator.rs b/crates/feos/src/estimator/estimator.rs
diff --git a/crates/feos/src/estimator/impl_dataset.rs b/crates/feos/src/estimator/impl_dataset.rs
diff --git a/crates/feos/src/estimator/liquid_density.rs b/crates/feos/src/estimator/liquid_density.rs
diff --git a/crates/feos/src/estimator/loss.rs b/crates/feos/src/estimator/loss.rs
diff --git a/crates/feos/src/estimator/mod.rs b/crates/feos/src/estimator/mod.rs
diff --git a/crates/feos/src/estimator/pt_data.rs b/crates/feos/src/estimator/pt_data.rs
diff --git a/crates/feos/src/estimator/strategy.rs b/crates/feos/src/estimator/strategy.rs
diff --git a/crates/feos/src/estimator/thermal_conductivity.rs b/crates/feos/src/estimator/thermal_conductivity.rs
diff --git a/crates/feos/src/estimator/vapor_pressure.rs b/crates/feos/src/estimator/vapor_pressure.rs
diff --git a/crates/feos/src/estimator/viscosity.rs b/crates/feos/src/estimator/viscosity.rs
diff --git a/crates/feos/src/gc_pcsaft/dft/dispersion.rs b/crates/feos/src/gc_pcsaft/dft/dispersion.rs
diff --git a/crates/feos/src/gc_pcsaft/dft/hard_chain.rs b/crates/feos/src/gc_pcsaft/dft/hard_chain.rs
diff --git a/crates/feos/src/gc_pcsaft/dft/mod.rs b/crates/feos/src/gc_pcsaft/dft/mod.rs
diff --git a/crates/feos/src/gc_pcsaft/dft/parameter.rs b/crates/feos/src/gc_pcsaft/dft/parameter.rs
diff --git a/crates/feos/src/gc_pcsaft/eos/dispersion.rs b/crates/feos/src/gc_pcsaft/eos/dispersion.rs
diff --git a/crates/feos/src/gc_pcsaft/eos/hard_chain.rs b/crates/feos/src/gc_pcsaft/eos/hard_chain.rs
diff --git a/crates/feos/src/gc_pcsaft/eos/mod.rs b/crates/feos/src/gc_pcsaft/eos/mod.rs
diff --git a/crates/feos/src/gc_pcsaft/eos/parameter.rs b/crates/feos/src/gc_pcsaft/eos/parameter.rs
diff --git a/crates/feos/src/gc_pcsaft/eos/polar.rs b/crates/feos/src/gc_pcsaft/eos/polar.rs
diff --git a/crates/feos/src/gc_pcsaft/micelles.rs b/crates/feos/src/gc_pcsaft/micelles.rs
diff --git a/crates/feos/src/gc_pcsaft/mod.rs b/crates/feos/src/gc_pcsaft/mod.rs
diff --git a/crates/feos/src/gc_pcsaft/record.rs b/crates/feos/src/gc_pcsaft/record.rs
diff --git a/crates/feos/src/hard_sphere/dft.rs b/crates/feos/src/hard_sphere/dft.rs
diff --git a/crates/feos/src/hard_sphere/mod.rs b/crates/feos/src/hard_sphere/mod.rs
diff --git a/crates/feos/src/ideal_gas/dippr.rs b/crates/feos/src/ideal_gas/dippr.rs
diff --git a/crates/feos/src/ideal_gas/joback.rs b/crates/feos/src/ideal_gas/joback.rs
diff --git a/crates/feos/src/ideal_gas/mod.rs b/crates/feos/src/ideal_gas/mod.rs
diff --git a/crates/feos/src/lib.rs b/crates/feos/src/lib.rs
diff --git a/crates/feos/src/pcsaft/dft/dispersion.rs b/crates/feos/src/pcsaft/dft/dispersion.rs
diff --git a/crates/feos/src/pcsaft/dft/hard_chain.rs b/crates/feos/src/pcsaft/dft/hard_chain.rs
diff --git a/crates/feos/src/pcsaft/dft/mod.rs b/crates/feos/src/pcsaft/dft/mod.rs
diff --git a/crates/feos/src/pcsaft/dft/polar.rs b/crates/feos/src/pcsaft/dft/polar.rs
diff --git a/crates/feos/src/pcsaft/dft/pure_saft_functional.rs b/crates/feos/src/pcsaft/dft/pure_saft_functional.rs
diff --git a/crates/feos/src/pcsaft/eos/dispersion.rs b/crates/feos/src/pcsaft/eos/dispersion.rs
diff --git a/crates/feos/src/pcsaft/eos/hard_chain.rs b/crates/feos/src/pcsaft/eos/hard_chain.rs
diff --git a/crates/feos/src/pcsaft/eos/mod.rs b/crates/feos/src/pcsaft/eos/mod.rs
diff --git a/crates/feos/src/pcsaft/eos/polar.rs b/crates/feos/src/pcsaft/eos/polar.rs
diff --git a/crates/feos/src/pcsaft/mod.rs b/crates/feos/src/pcsaft/mod.rs
diff --git a/crates/feos/src/pcsaft/parameters.rs b/crates/feos/src/pcsaft/parameters.rs
diff --git a/crates/feos/src/pets/dft/dispersion.rs b/crates/feos/src/pets/dft/dispersion.rs
diff --git a/crates/feos/src/pets/dft/mod.rs b/crates/feos/src/pets/dft/mod.rs
diff --git a/crates/feos/src/pets/dft/pure_pets_functional.rs b/crates/feos/src/pets/dft/pure_pets_functional.rs
diff --git a/crates/feos/src/pets/eos/dispersion.rs b/crates/feos/src/pets/eos/dispersion.rs
diff --git a/crates/feos/src/pets/eos/mod.rs b/crates/feos/src/pets/eos/mod.rs
diff --git a/crates/feos/src/pets/mod.rs b/crates/feos/src/pets/mod.rs
diff --git a/crates/feos/src/pets/parameters.rs b/crates/feos/src/pets/parameters.rs
diff --git a/crates/feos/src/saftvrmie/eos/association.rs b/crates/feos/src/saftvrmie/eos/association.rs
diff --git a/crates/feos/src/saftvrmie/eos/dispersion.rs b/crates/feos/src/saftvrmie/eos/dispersion.rs
diff --git a/crates/feos/src/saftvrmie/eos/mod.rs b/crates/feos/src/saftvrmie/eos/mod.rs
diff --git a/crates/feos/src/saftvrmie/mod.rs b/crates/feos/src/saftvrmie/mod.rs
diff --git a/crates/feos/src/saftvrmie/parameters.rs b/crates/feos/src/saftvrmie/parameters.rs
diff --git a/crates/feos/src/saftvrqmie/dft/dispersion.rs b/crates/feos/src/saftvrqmie/dft/dispersion.rs
diff --git a/crates/feos/src/saftvrqmie/dft/mod.rs b/crates/feos/src/saftvrqmie/dft/mod.rs
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