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Entropy scaling parameters for homo GC #30

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g-bauer merged 11 commits into from
Apr 14, 2022
Merged

Entropy scaling parameters for homo GC #30

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e2a6aef
Add segment based parameters for entropy scaling of viscosity
g-bauer Mar 11, 2022
cac170b
Changes based on changes in core
g-bauer Mar 11, 2022
b2cf179
Added translation of GC parameter of viscosity
g-bauer Mar 11, 2022
b34e004
Fixed wrong parameters and shift value
g-bauer Mar 11, 2022
1c7bfd9
refactored reference for thermal conductivity
g-bauer Apr 11, 2022
03f3a62
Removed unused references
g-bauer Apr 11, 2022
17262a7
Added parameters of Loetgering-Lin 2015 paper to bibtex file and readme
g-bauer Apr 12, 2022
77644e5
Updated changelog
g-bauer Apr 12, 2022
7c8f45d
removed unused import
g-bauer Apr 12, 2022
7347019
Update dependencies in build_wheel to github
g-bauer Apr 12, 2022
1367124
Fix clippy lints (#37)
prehner Apr 14, 2022
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Updated changelog
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@g-bauer
g-bauer committed Apr 12, 2022
commit 77644e50634ccadcc9397b9e9a9012e0cb0aeb09
7 changes: 7 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -7,10 +7,17 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
## [Unreleased]
### Added
- `PcSaftFunctional` now always uses `Joback` as ideal gas model if parameters are available. [#25](https://github.com/feos-org/feos-pcsaft/pull/25)
- Added entropy scaling correlation parameters of viscosity and thermal conductivity for the homo-segmented group contribution method in `PcSaftRecord::from_segments`. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)
- Added parameters published by Loetgering-Lin et al. for entropy scaling of viscosity via homo GC method. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)
- Added `pyproject.toml`. [#31]

### Changed
- Added optional arguments to the constructor of `PcSaftFunctional` in Python to make it more analogous to `PcSaft`. [#34](https://github.com/feos-org/feos-pcsaft/pull/34)
- Building Pc-SAFT parameters from segments does not check anymore, whether multiple polar or associating groups are present. [#33](https://github.com/feos-org/feos-pcsaft/pull/33)
- Moved the creation of the python module to the build_wheel auxilliary crate, so that only the relevant structs and macros are available for the dependents. [#29](https://github.com/feos-org/feos-pcsaft/pull/29)

### Packaging
- updated `feos-core` and `feos-dft` to `0.2`. [#30](https://github.com/feos-org/feos-pcsaft/pull/30)

## [0.1.0] - 2022-01-12
### Added
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4 changes: 2 additions & 2 deletions Cargo.toml
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Expand Up @@ -14,8 +14,8 @@ exclude = ["/.github/*", "*.ipynb", "/examples/*", "/parameters/*"]

[dependencies]
quantity = "0.5"
feos-core = { git = "https://github.com/feos-org/feos-core" }
feos-dft = { git = "https://github.com/feos-org/feos-dft", branch = "v0.2.0" }
feos-core = "0.2"
feos-dft = "0.2"
num-dual = "0.5"
num-traits = "0.2"
ndarray = { version = "0.15", features=["approx"] }
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