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Merged
g-bauer merged 15 commits into from
May 10, 2022
Merged

Impl enum #11

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e524356
Started implementation of enum for equation of state object
g-bauer Mar 21, 2022
d3e5ced
Import cleanup
g-bauer Mar 22, 2022
36d26da
Added PeTS equation of state
g-bauer Mar 22, 2022
485eeef
Added DFT, restructured package modules
g-bauer Apr 8, 2022
3d54532
Fixed name for PeTS python constructor
g-bauer Apr 8, 2022
3b64710
Update dependencies and cleanup
g-bauer Apr 8, 2022
db081e1
Remove 'm' method from FluidParameters trait
g-bauer Apr 8, 2022
cb974ec
Added FMT functional
g-bauer Apr 8, 2022
c5605ff
Update dependencies to github
g-bauer Apr 8, 2022
47515c0
Renamed python dft struct to HelmholtzEnergyFunctional
g-bauer Apr 9, 2022
d4818dc
Add the gc PC-SAFT eos and functional (#12)
prehner Apr 25, 2022
4228962
example for the gc-pcsaft functional including necessary fixes to mak…
prehner Apr 25, 2022
1f10901
fixed documentation, added estimator
g-bauer Apr 28, 2022
5bffe4b
add estimator macro call for entropy scaling
g-bauer May 5, 2022
7fe2b92
added uv-theory
g-bauer May 10, 2022
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Renamed python dft struct to HelmholtzEnergyFunctional
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@g-bauer
g-bauer committed Apr 9, 2022
commit 47515c0e0aee56152cf6609716d66fb37f51a1b9
20 changes: 10 additions & 10 deletions src/dft.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -131,12 +131,12 @@ impl PairPotential for FunctionalVariant {
}
}

#[pyclass(name = "Functional", unsendable)]
#[pyclass(name = "HelmholtzEnergyFunctional", unsendable)]
#[derive(Clone)]
pub struct PyFunctional(pub Rc<DFT<FunctionalVariant>>);
pub struct PyFunctionalVariant(pub Rc<DFT<FunctionalVariant>>);

#[pymethods]
impl PyFunctional {
impl PyFunctionalVariant {
/// PC-SAFT Helmholtz energy functional.
///
/// Parameters
Expand Down Expand Up @@ -233,17 +233,17 @@ impl PyFunctional {
}
}

impl_equation_of_state!(PyFunctional);
impl_equation_of_state!(PyFunctionalVariant);

impl_state!(DFT<FunctionalVariant>, PyFunctional);
impl_state_molarweight!(DFT<FunctionalVariant>, PyFunctional);
impl_phase_equilibrium!(DFT<FunctionalVariant>, PyFunctional);
impl_state!(DFT<FunctionalVariant>, PyFunctionalVariant);
impl_state_molarweight!(DFT<FunctionalVariant>, PyFunctionalVariant);
impl_phase_equilibrium!(DFT<FunctionalVariant>, PyFunctionalVariant);

impl_planar_interface!(FunctionalVariant);
impl_surface_tension_diagram!(FunctionalVariant);

impl_pore!(FunctionalVariant, PyFunctional);
impl_adsorption!(FunctionalVariant, PyFunctional);
impl_pore!(FunctionalVariant, PyFunctionalVariant);
impl_adsorption!(FunctionalVariant, PyFunctionalVariant);

impl_pair_correlation!(FunctionalVariant);
impl_solvation_profile!(FunctionalVariant);
Expand All @@ -253,7 +253,7 @@ pub fn dft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
m.add_class::<Contributions>()?;
m.add_class::<Verbosity>()?;

m.add_class::<PyFunctional>()?;
m.add_class::<PyFunctionalVariant>()?;
m.add_class::<PyState>()?;
m.add_class::<PyPhaseDiagram>()?;
m.add_class::<PyPhaseEquilibrium>()?;
Expand Down