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Revised handling of ideal gas contribution #158

Merged
merged 47 commits into from
Jul 7, 2023
Merged

Revised handling of ideal gas contribution #158

merged 47 commits into from
Jul 7, 2023

Commits on Jun 1, 2023

  1. Revised handling of ideal gas contribution

    @prehner
    prehner committed Jun 1, 2023
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  2. ignore some specialized functionalities

    @prehner
    prehner committed Jun 1, 2023
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  3. added some residual properties.todo: check ideal gas parts

    @g-bauer
    g-bauer committed Jun 1, 2023
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  4. feos-core compiles again

    @prehner
    prehner committed Jun 1, 2023
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  5. Fancy StateBuilder

    @prehner
    prehner committed Jun 1, 2023
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Commits on Jun 2, 2023

  1. Adjusted parameters, cubic and Joback. Added EquationOfState and test… 

    …s for residual properties
    @g-bauer
    g-bauer committed Jun 2, 2023
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  2. Added EntropyScaling in core, adjusted derive macros, started adjusti… 

    …ng PC-SAFT in feos, moved SolverOptions and Verbosity to state/mod.rs
    @g-bauer
    g-bauer committed Jun 2, 2023
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  3. Adjusted python interface, currently panics for residual properties w… 

    …ithout ideal gas contribution in eos
    @g-bauer
    g-bauer committed Jun 2, 2023
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  4. Phase equilibria routine; moved dmu_dni to residual_properties; UNTESTED

    @prehner
    prehner committed Jun 2, 2023
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  5. Added missing files for feos-derive

    @g-bauer
    g-bauer committed Jun 2, 2023
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Commits on Jun 4, 2023

  1. moved subset to new Components trait, eliminated DeBroglieWavelength … 

    …trait
    @prehner
    prehner committed Jun 4, 2023
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  2. new file in feos-derive

    @prehner
    prehner committed Jun 4, 2023
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  3. First tiny steps for DFT implementation

    @prehner
    prehner committed Jun 4, 2023
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Commits on Jun 5, 2023

  1. DFT almost implemented

    @prehner
    prehner committed Jun 5, 2023
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  2. fix ln_phi

    @prehner
    prehner committed Jun 5, 2023
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Commits on Jun 6, 2023

  1. Fixed rest of models. Python part still needs to be done.

    @g-bauer
    g-bauer committed Jun 6, 2023
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  2. Change Joback parameters for test case

    @g-bauer
    g-bauer committed Jun 6, 2023
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  3. Expose IdealGasModel and ResidualModel

    @g-bauer
    g-bauer committed Jun 6, 2023
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  4. Fix calculation of critical points and some phase equilibria

    @prehner
    prehner committed Jun 6, 2023
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  5. Fix init_pure_p

    @prehner
    prehner committed Jun 6, 2023
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  6. fix pdgt

    @prehner
    prehner committed Jun 6, 2023
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  7. revive DeBroglieWavelength traits

    @prehner
    prehner committed Jun 6, 2023
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  8. Fix Python for basic equations of state (including user defined)

    @prehner
    prehner committed Jun 6, 2023
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  9. docstrings, cleanup and tests

    @prehner
    prehner committed Jun 6, 2023
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  10. Explicitly handle non-additive properties and simplify the rest

    @prehner
    prehner committed Jun 6, 2023
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Commits on Jun 7, 2023

  1. updated theory guide

    @prehner
    prehner committed Jun 7, 2023
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  2. Adjustment for Python interface. DFT + Python not yet working

    @g-bauer
    g-bauer committed Jun 7, 2023
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  3. make ideal gas in DFT actually usable

    @prehner
    prehner committed Jun 7, 2023
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  4. Fix remaining tests and functionals

    @prehner
    prehner committed Jun 7, 2023
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  5. fix estimator

    @prehner
    prehner committed Jun 7, 2023
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  6. clear Cargo.toml

    @prehner
    prehner committed Jun 7, 2023
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  7. WIP Python interface for DFT

    @g-bauer
    g-bauer committed Jun 7, 2023
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  8. Python wheels online

    @prehner
    prehner committed Jun 7, 2023
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Commits on Jun 9, 2023

  1. Pore equilibrium algorithm that does not rely on the ideal gas model.… 

    … Appears to be slightly less robust
    @prehner
    prehner committed Jun 9, 2023
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  2. Final cleanup of rust code, moved Verbosity and SolverOptions to lib.rs

    @prehner
    prehner committed Jun 9, 2023
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  3. Cargo.toml once again

    @prehner
    prehner committed Jun 9, 2023
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  4. revert changes to pets

    @prehner
    prehner committed Jun 9, 2023
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Commits on Jun 15, 2023

  1. Proper parameter treatment for Joback, renamed function in deBroglieW… 

    …avelength trait, formatting
    @g-bauer
    g-bauer committed Jun 15, 2023
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  2. Updated tests

    @g-bauer
    g-bauer committed Jun 15, 2023
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  3. Added Joback parameters for tests

    @g-bauer
    g-bauer committed Jun 15, 2023
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Commits on Jun 16, 2023

  1. Fix calculation of dln_phi_dt

    @prehner
    prehner committed Jun 16, 2023
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  2. Fix critical_point_binary_p

    @prehner
    prehner committed Jun 16, 2023
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Commits on Jun 19, 2023

  1. Updated changelog for feos-core

    @g-bauer
    g-bauer committed Jun 19, 2023
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  2. Updated changelog for feos-dft

    @g-bauer
    g-bauer committed Jun 19, 2023
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Commits on Jul 3, 2023

  1. fix total_gibbs energy and hence accelerated successive substitution

    @prehner
    prehner committed Jul 3, 2023
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Commits on Jul 5, 2023

  1. clarify docstring of residual Helmholtz and Gibbs energy

    @prehner
    prehner committed Jul 5, 2023
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Commits on Jul 7, 2023

  1. update changelog

    @prehner
    prehner committed Jul 7, 2023
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