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Add uv b3 #98

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Merged
g-bauer merged 14 commits into from
Jan 19, 2023
Merged

Add uv b3 #98

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21e6789
implementation uvb3-theory
Dec 22, 2022
cc4e6f6
update python.rs
Dec 23, 2022
84b2fc4
add expample, rounded parameters
Dec 23, 2022
44ab0aa
change constant names, delete unnecessary variables and comments
Jan 9, 2023
0acc89d
reduce match arms for wca
Jan 9, 2023
27e5bcd
remove multiple definition of eca one fluid properties
Jan 9, 2023
d198194
removed comments with equations
Jan 9, 2023
6a30744
add documentation for virial order
Jan 11, 2023
6f34b7f
Added generic error type to EoSError, added constructor for simple, p…
Jan 11, 2023
acc1101
cleanup error, inlcude uv-b3-theory in example, add nist simulation d…
Jan 11, 2023
590ec88
changed pub to pub(super), removed lazy statics from BH implementatio…
Jan 12, 2023
819618a
Combine example notebooks, clean up tests in mod
Jan 12, 2023
98c2c17
cleanup mod
Jan 12, 2023
e2e2889
update changelogs
g-bauer Jan 19, 2023
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1 change: 1 addition & 0 deletions CHANGELOG.md
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Expand Up @@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Added `estimator` module to documentation. [#86](https://github.com/feos-org/feos/pull/86)
- Added benchmarks for the evaluation of the Helmholtz energy and some properties of the `State` object for PC-SAFT. [#89](https://github.com/feos-org/feos/pull/89)
- The Python class `StateVec` is exposed in both the `feos.eos` and `feos.dft` module. [#113](https://github.com/feos-org/feos/pull/113)
- Added uv-B3-theory and additional optional argument `virial_order` to uvtheory constructor to enable uv-B3. [#98](https://github.com/feos-org/feos/pull/98)

### Changed
- Export `EosVariant` and `FunctionalVariant` directly in the crate root instead of their own modules. [#62](https://github.com/feos-org/feos/pull/62)
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614 changes: 614 additions & 0 deletions examples/data/lennard_jones_nist.csv
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