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Merged
prehner merged 16 commits into from
Nov 8, 2025
Merged

Preparations for release v0.9.0 #312

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442125b
Prepare release v0.9.0
prehner Oct 24, 2025
d13b709
very timely update to Python 3.10 as min requirement
prehner Oct 31, 2025
caacb26
fix dependencies
prehner Oct 31, 2025
50c7e87
update release workflow and pyproject.toml
prehner Nov 2, 2025
831457b
update readme
prehner Nov 2, 2025
9685609
Fix docstring for return value of critical_point_pure
g-bauer Nov 5, 2025
c817bee
add version number to documentation
prehner Nov 5, 2025
1bd8111
get rid of _static warning
prehner Nov 5, 2025
3700a57
update README of feos-core
prehner Nov 7, 2025
f62cbbb
update description of feos-derive
prehner Nov 7, 2025
7bcb187
update readme and use symlink for py-feos
prehner Nov 7, 2025
dca967f
more fancy warnings
prehner Nov 7, 2025
4e25a87
Small fixes to README
g-bauer Nov 7, 2025
515a467
Add changelog
prehner Nov 8, 2025
14b7e15
Update PyO3 et al. to 0.27
prehner Nov 8, 2025
f419f57
more correct changelog
prehner Nov 8, 2025
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@prehner
prehner committed Nov 8, 2025
commit 515a4673b8c360dbcee0ef841187e7b8acf247de
24 changes: 18 additions & 6 deletions CHANGELOG.md
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Expand Up @@ -6,15 +6,27 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0

## [Unreleased]

## [0.9.0] - 2025-??-??
### Parameter rework

## [0.9.0] - 2025-11-08
### Added
- Integrated the functionalities of [`feos-ad`](https://github.com/feos-org/feos-ad). [#289](https://github.com/feos-org/feos/pull/289)
- In Rust: Full access to arbitrary derivatives of properties and phase equilibria with respect to model parameters. See, e.g., [`feos-campd`](https://github.com/feos-org/feos-campd) for an application to molecular design.
- In Python: Specialized functions for the parallel evaluation of relevant properties (vapor pressure, liquid density, bubble/dew point pressure) including the gradients with respect to model parameters for parameter estimations or the inclusion in backpropagation frameworks.
- Implement pure-component multiparameter equations of state from CoolProp. [#301](https://github.com/feos-org/feos/pull/301)

### Python package rework
### AD
### Changed
- :warning: Changed the format of parameter files. The contents of the old `model_record` field are now flattened into the `PureRecord`/`SegmentRecord`. [#233](https://github.com/feos-org/feos/pull/233)
- Generalized the implementation of association to allow for arbitrarily many association sites per molecule or group and full control over each interaction. [#233](https://github.com/feos-org/feos/pull/233) [#290](https://github.com/feos-org/feos/pull/290)
- Reimplemented the Python interface to avoid the necessity of having multiple classes with the same name.
- `feos.eos.State` and `feos.dft.State` (and analogous classes) are combined into `feos.State`. [#274](https://github.com/feos-org/feos/pull/274)
- All `feos.<model>.PureRecord` (and similar classes) are combined into `feos.PureRecord`. [#271](https://github.com/feos-org/feos/pull/271)
- All Python classes are exported at the package root. [#309](https://github.com/feos-org/feos/pull/309)
- Add initial density as optional argument to critical point algorithms. [#300](https://github.com/feos-org/feos/pull/300)

### Packaging
-
- Updated `quantity` dependency to 0.11.
- Updated `num-dual` dependency to 0.12.
- Updated `numpy` and `PyO3` dependencies to 0.26.
- Updated `nalgebra` dependency to 0.34.

## [0.8.0] - 2024-12-28
### Fixed
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