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Implement SAFT-VR Mie equation of state #237

Merged
merged 23 commits into from
Apr 18, 2024
Merged

Implement SAFT-VR Mie equation of state #237

merged 23 commits into from
Apr 18, 2024

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g-bauer
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@g-bauer g-bauer commented Apr 11, 2024

  • rebase
  • more tests
  • docs
  • changelog
  • update readme
  • parameters of original publication
  • example notebook
  • validate LJ + assoc plots
  • check visibility changes in other crates

Not covered in this PR

  • polar contributions
  • alternative association terms (only Lafitte et al. 2013 is implemented for now)

@g-bauer g-bauer added this to the v0.7.0 milestone Apr 11, 2024
@g-bauer g-bauer requested a review from prehner April 15, 2024 21:55
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Excellent stuff!

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use super::SaftVRMieParameters;
use association::Association;
use feos_core::{
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not a major issue, but I feel like this default setting of how rust-analyzer does imports is one of the weaker decisions they made. I know you can configure it, but is there a way to do it workspace-specific and include the config file in GitHub?

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@prehner
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prehner commented Apr 17, 2024

Also, you might want to add an entry in model matrix in workflows/test.yml

Cargo.toml Outdated Show resolved Hide resolved
…ed vr mie benches, removed fmt from Cargo.toml
@g-bauer g-bauer merged commit 1dc165a into main Apr 18, 2024
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@g-bauer g-bauer deleted the saftvrmie branch April 18, 2024 09:43
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2 participants