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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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Python fixes
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@prehner @g-bauer
prehner authored and g-bauer committed Apr 12, 2024
commit 273f245939074e56716d13db15d1f65758ea2145
3 changes: 2 additions & 1 deletion Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,8 @@ pets = []
saftvrqmie = []
rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "pets", "saftvrqmie"]
#all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]

[[bench]]
name = "state_properties"
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