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Group contribution method for binary interaction parameters #104

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Merged
prehner merged 5 commits into from
Jan 27, 2023
Merged

Group contribution method for binary interaction parameters #104

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bf56d5c
Group contribution method for binary interaction parameters
prehner Jan 7, 2023
89063d7
add changelog entry
prehner Jan 7, 2023
f20a1ec
not a big fan of how rust-analyzer does imports
prehner Jan 7, 2023
c056a01
Fixes for UV and SAFTVRQMie
prehner Jan 7, 2023
01348c7
other combination rule and test for kij
prehner Jan 27, 2023
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Fixes for UV and SAFTVRQMie
  • Loading branch information
@prehner
prehner committed Jan 24, 2023
commit c056a0123caa2a16304d5a3958c191c9cc7d61d0
7 changes: 6 additions & 1 deletion feos-core/src/python/parameter.rs
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Expand Up @@ -735,7 +735,12 @@ macro_rules! impl_parameter {

#[getter]
fn get_binary_records<'py>(&self, py: Python<'py>) -> &'py PyArray2<f64> {
self.0.records().1.mapv(f64::from).view().to_pyarray(py)
self.0
.records()
.1
.mapv(|r| f64::try_from(r).unwrap())
.view()
.to_pyarray(py)
}
}
};
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2 changes: 1 addition & 1 deletion src/uvtheory/python.rs
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Expand Up @@ -6,7 +6,7 @@ use feos_core::parameter::{
use feos_core::python::parameter::*;
use feos_core::*;
use ndarray::Array2;
use numpy::PyReadonlyArray2;
use numpy::{PyArray2, PyReadonlyArray2, ToPyArray};
use pyo3::exceptions::PyTypeError;
use pyo3::prelude::*;
use std::convert::{TryFrom, TryInto};
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