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Implement SAFT-VR Mie equation of state #237

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Merged
g-bauer merged 23 commits into from
Apr 18, 2024
Merged

Implement SAFT-VR Mie equation of state #237

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fe403db
PC SAFT done. Checking benches
g-bauer Feb 12, 2024
e98410a
Changes according to review, added SAFTVRQMie
g-bauer Feb 15, 2024
9b57213
adjust dft
prehner Feb 16, 2024
273f245
Python fixes
prehner Feb 16, 2024
30236ed
Add uvtheory to Cargo feature
g-bauer Feb 19, 2024
2805020
Started impl of SAFT VR Mie
g-bauer Feb 23, 2024
5539f0e
Working dispersion and chain. Association needs evaluation.
g-bauer Mar 7, 2024
9c3da57
Cleanup, removal of old files
g-bauer Mar 8, 2024
61c145a
Improved diameter calculation
g-bauer Mar 9, 2024
0828d67
Finished impl. Added test cases.
g-bauer Apr 11, 2024
3c71bba
Silence warning of unused method
g-bauer Apr 11, 2024
7fd1fcf
Fixed bug from rebasing
g-bauer Apr 12, 2024
ab5b87a
Fixed benchmark
g-bauer Apr 12, 2024
9a22b5b
Updated Readme
g-bauer Apr 12, 2024
317c48e
Updated changelog
g-bauer Apr 12, 2024
7f6fff7
Added parameters of Lafitte et al 2013, readme and bib file
g-bauer Apr 12, 2024
658aec4
Fixed integration test
g-bauer Apr 12, 2024
d5aec3d
Added example notebook with validation of implementation
g-bauer Apr 12, 2024
b8be814
Added docs
g-bauer Apr 12, 2024
681b341
Changed visibility in core and dft. Fixed bug in benches.
g-bauer Apr 15, 2024
47a0c37
Added section for association term in documentation
g-bauer Apr 15, 2024
bb2fe9f
Added more examples to notebook
g-bauer Apr 15, 2024
d8c0333
removed unused method from hard sphere module, added tests to CI, mov…
g-bauer Apr 17, 2024
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Updated changelog
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@g-bauer
g-bauer committed Apr 12, 2024
commit 317c48e6141b22d7f4632ca3f5c421c914e51188
2 changes: 2 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -5,6 +5,8 @@ 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).

## [Unreleased]
### Added
- Added SAFT-VR Mie equation of state.[#237](https://github.com/feos-org/feos/pull/237)

### Changed
- Updated model implementations to account for the removal of trait objects for Helmholtz energy contributions and the de Broglie in `feos-core`. [#226](https://github.com/feos-org/feos/pull/226)
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