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Merged
prehner merged 9 commits into from
Jul 13, 2022
Merged

New workspace crate for reusable implementations of SAFT #27

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ad47854
New workspace crate for reusable implementations of SAFT
prehner Jul 3, 2022
2631c7c
Use a single generic implementation for association across models
prehner Jul 3, 2022
b8c31b3
cleanup
prehner Jul 3, 2022
234203f
remove obsolete files
prehner Jul 4, 2022
a0e8fa4
add missing files, update CI, and add tests from previously deleted f…
prehner Jul 4, 2022
644f3f3
remove default features
prehner Jul 4, 2022
ef6e28e
fix pets and python bindings
prehner Jul 4, 2022
d7a217b
small but very important fix
prehner Jul 4, 2022
2ac40f1
update changelog and fix bug in wheels
prehner Jul 13, 2022
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update changelog and fix bug in wheels
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@prehner
prehner committed Jul 13, 2022
commit 2ac40f13914127653fa7a9e25baebf8a5afb1a28
3 changes: 3 additions & 0 deletions feos-dft/CHANGELOG.md
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Expand Up @@ -13,6 +13,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Made FMT functional more flexible w.r.t. the shape of the weight functions. [#31](https://github.com/feos-org/feos-dft/pull/31)
- Changed interface of `PairCorrelationFunction` to facilitate the calculation of pair correlation functions in mixtures. [#29](https://github.com/feos-org/feos-dft/pull/29)

### Removed
- Moved the implementation of fundamental measure theory to the new `feos-saft` crate. [#27](https://github.com/feos-org/feos/pull/27)

## [0.2.0] - 2022-04-12
### Added
- Added `grand_potential_density` getter for DFT profiles in Python. [#22](https://github.com/feos-org/feos-dft/pull/22)
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2 changes: 1 addition & 1 deletion src/pcsaft/dft/mod.rs
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Expand Up @@ -150,7 +150,7 @@ impl PairPotential for PcSaftFunctional {
fn pair_potential(&self, i: usize, r: &Array1<f64>, _: f64) -> Array2<f64> {
let sigma_ij = &self.parameters.sigma_ij;
let eps_ij_4 = 4.0 * &self.parameters.epsilon_k_ij;
Array::from_shape_fn((self.parameters.m.len(), r.len()), |(j, k)| {
Array2::from_shape_fn((self.parameters.m.len(), r.len()), |(j, k)| {
let att = (sigma_ij[[i, j]] / r[k]).powi(6);
eps_ij_4[[i, j]] * att * (att - 1.0)
})
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2 changes: 1 addition & 1 deletion src/pets/dft/mod.rs
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Expand Up @@ -140,7 +140,7 @@ impl PairPotential for PetsFunctional {
let eps_ij_4 = 4.0 * self.parameters.epsilon_k_ij.clone();
let shift_ij = &eps_ij_4 * (2.5.powi(-12) - 2.5.powi(-6));
let rc_ij = 2.5 * &self.parameters.sigma_ij;
Array::from_shape_fn((self.parameters.sigma.len(), r.len()), |(j, k)| {
Array2::from_shape_fn((self.parameters.sigma.len(), r.len()), |(j, k)| {
if r[k] > rc_ij[[i, j]] {
0.0
} else {
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