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Add LM regression for parameter optimization in Rust #350

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25d3018
Update quantity to 0.13 and remove typenum dependency (#328)
prehner Jan 7, 2026
0a47f60
Extend tp-flash to static arrays and AD
prehner Jan 27, 2026
cd3e216
Enable AD for pure-component VLEs with given pressure
prehner Jan 27, 2026
d97cb98
More rigorous treatment of extensive states
prehner Jan 27, 2026
c33df59
include phase fraction in PhaseEquilibrium
prehner Jan 27, 2026
daa26a7
Implement ph and ps flashes for binary mixtures (#338)
prehner Mar 31, 2026
c543b2d
Rebase on development
g-bauer Mar 20, 2026
3300c67
Added heat of vaporization and residual heat capacity datasets and AD…
g-bauer Apr 22, 2026
2721b2c
Added python bindings for heat of vaporization and isobaric heat capa…
g-bauer Apr 22, 2026
fe81486
Fixed some bugs, generalised loss and residual function application, …
g-bauer Apr 27, 2026
da7e2b0
Fixed tests
g-bauer Apr 27, 2026
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2 changes: 1 addition & 1 deletion .github/workflows/test.yml
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Expand Up @@ -4,7 +4,7 @@ on:
push:
branches: [main]
pull_request:
branches: [main]
branches: [main, development]

env:
CARGO_TERM_COLOR: always
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2 changes: 1 addition & 1 deletion .github/workflows/wheels.yml
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Expand Up @@ -3,7 +3,7 @@ on:
push:
branches: [main]
pull_request:
branches: [main]
branches: [main, development]
jobs:
linux:
runs-on: ubuntu-latest
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19 changes: 19 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -4,6 +4,25 @@ All notable changes to this project will be documented in this file.
The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Breaking]
### Added
- Extended tp-flash algorithm to static numbers of components and enabled automatic differentiation for binary systems. [#336](https://github.com/feos-org/feos/pull/336)
- Rewrote `PhaseEquilibrium::pure_p` to mirror `pure_t` and enabled automatic differentiation. [#337](https://github.com/feos-org/feos/pull/337)
- Added `boiling_temperature` to the list of properties for parallel evaluations of gradients. [#337](https://github.com/feos-org/feos/pull/337)
- Added the `Composition` trait to allow more flexibility in the creation of states and phase equilibria. [#330](https://github.com/feos-org/feos/pull/330)
- Added `PhaseEquilibrium::ph_flash` and `PhaseEquilibrium::ps_flash`. [#338](https://github.com/feos-org/feos/pull/338)
- Added getters for `vapor_phase_fraction`, `molar_enthalpy`, `molar_entropy`, `total_moles`, `enthalpy`, and `entropy` to `PhaseEquilibrium`. [#338](https://github.com/feos-org/feos/pull/338)

### Changed
- Removed any assumptions about the total number of moles in a `State` or `PhaseEquilibrium`. Evaluating extensive properties now returns a `Result`. [#330](https://github.com/feos-org/feos/pull/330)
- Redesigned the `IdealGas` trait and added `IdealGasAD` in analogy to `ResidualDyn` and `Residual`. [#330](https://github.com/feos-org/feos/pull/330)

### Removed
- Removed the `StateBuilder` struct, because it is mostly obsolete with the addition of the `Composition` trait. [#330](https://github.com/feos-org/feos/pull/330)

### Packaging
- Updated `quantity` dependency to 0.13 and removed the `typenum` dependency. [#328](https://github.com/feos-org/feos/pull/328)

## [Unreleased]
### Added
- Add Rayon global thread pool control via `FEOS_MAX_THREADS` and `set_num_threads()`/ `get_num_threads()` to Python. [#346](https://github.com/feos-org/feos/pull/346)
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3 changes: 1 addition & 2 deletions Cargo.toml
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Expand Up @@ -22,7 +22,7 @@ keywords = [
categories = ["science"]

[workspace.dependencies]
quantity = "0.12"
quantity = "0.13"
num-dual = "0.13"
ndarray = "0.17"
nalgebra = "0.34"
Expand All @@ -33,7 +33,6 @@ serde = "1.0"
serde_json = "1.0"
indexmap = "2.0"
itertools = "0.14"
typenum = "1.16"
rayon = "1.11"
petgraph = "0.8"
rustdct = "0.7"
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7 changes: 4 additions & 3 deletions crates/feos-core/Cargo.toml
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Expand Up @@ -25,14 +25,15 @@ serde = { workspace = true, features = ["derive"] }
serde_json = { workspace = true, features = ["preserve_order"] }
indexmap = { workspace = true, features = ["serde"] }
rayon = { workspace = true, optional = true }
typenum = { workspace = true }
csv = { version = "1", optional = true }
itertools = { workspace = true }
levenberg-marquardt = "0.15.0"

[dev-dependencies]
approx = { workspace = true }
quantity = { workspace = true, features = ["approx"] }

[features]
default = []
ndarray = ["dep:ndarray", "quantity/ndarray"]
rayon = ["dep:rayon", "ndarray/rayon"]
ndarray = ["dep:ndarray", "quantity/ndarray", "dep:csv"]
rayon = ["dep:rayon", "ndarray/rayon", "ndarray"]
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