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Replace impl_pure_record and similar macros with common Python classes #271

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Merged
prehner merged 14 commits into from
Apr 7, 2025
Merged

Replace impl_pure_record and similar macros with common Python classes #271

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63aa74e
Replace impl_pure_record and similar macros with common Python classes
prehner Feb 13, 2025
218d92f
cleanup
prehner Feb 13, 2025
ee85cbb
add other models
prehner Feb 13, 2025
67b64cd
revive methods of impl_parameters (except for from_model_records)
prehner Feb 13, 2025
be4c6f2
generalize model_records as serde_json::Value
g-bauer Mar 18, 2025
ab54293
Merge branch 'main' into pure_record
g-bauer Mar 18, 2025
812c50a
undo changes to indexmap dependency
prehner Apr 5, 2025
52725da
Introduce PyParameters and PyGcParameters to get rid of the impl_para…
prehner Apr 5, 2025
371022b
make pythonize dependency optional
prehner Apr 7, 2025
724e417
also make itertools dependency optional
prehner Apr 7, 2025
f60df55
Add non-pcsaft models
prehner Apr 7, 2025
d1fb4f9
Fix bug in handling of binary parameters
prehner Apr 7, 2025
59aa29b
Add markdown representation to `PyParameters`
prehner Apr 7, 2025
94e5a59
Add repr to Parameters
prehner Apr 7, 2025
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cleanup
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@prehner
prehner committed Feb 13, 2025
commit 218d92fb5208ca69438c815d9b8dffed16fa3fcf
2 changes: 1 addition & 1 deletion Cargo.toml
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Expand Up @@ -68,7 +68,7 @@ codegen-units = 1


[features]
default = ["python"]
default = []
dft = ["feos-dft", "petgraph"]
estimator = []
association = []
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2 changes: 1 addition & 1 deletion feos-core/src/parameter/identifier.rs
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Expand Up @@ -13,7 +13,7 @@ pub enum IdentifierOption {
Formula,
}

// /// A collection of identifiers for a chemical structure or substance.
/// A collection of identifiers for a chemical structure or substance.
#[cfg_attr(feature = "python", pyo3::pyclass(get_all, set_all))]
#[derive(Serialize, Deserialize, Debug, Clone, Default)]
pub struct Identifier {
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23 changes: 0 additions & 23 deletions feos-core/src/python/cubic.rs
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Expand Up @@ -9,29 +9,6 @@ use pyo3::prelude::*;
use std::convert::{TryFrom, TryInto};
use std::sync::Arc;

// /// A pure substance parameter for the Peng-Robinson equation of state.
// #[pyclass(name = "PengRobinsonRecord")]
// #[derive(Clone)]
// pub struct PyPengRobinsonRecord(PengRobinsonRecord);

// #[pymethods]
// impl PyPengRobinsonRecord {
// #[new]
// fn new(tc: f64, pc: f64, acentric_factor: f64) -> Self {
// Self(PengRobinsonRecord::new(tc, pc, acentric_factor))
// }

// fn __repr__(&self) -> PyResult<String> {
// Ok(self.0.to_string())
// }
// }

// impl_json_handling!(PyPengRobinsonRecord);

// impl_pure_record!(PengRobinsonRecord, PyPengRobinsonRecord);

// impl_binary_record!();

#[pyclass(name = "PengRobinsonParameters")]
#[derive(Clone)]
pub struct PyPengRobinsonParameters(pub Arc<PengRobinsonParameters>);
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