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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

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prehner
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@prehner prehner commented Jun 1, 2023 •
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The PR rethinks how ideal gas models are used in feos. Main motivations are

  • without providing an ideal gas model, users should not be able to evaluate caloric properties...
  • ...while still being able to obtain Total results for properties that do not depend on the deBroglie wavelength (e.g., pressure and its derivatives)
  • Users should be able to combine any residual Helmholtz energy model with any ideal gas model

prehner and others added 30 commits June 1, 2023 17:11
@prehner
Revised handling of ideal gas contribution
ecc6f54
@prehner
ignore some specialized functionalities
5e55d55
@g-bauer
added some residual properties.todo: check ideal gas parts
eb01939
@prehner
feos-core compiles again
d4bd127
@prehner
Fancy StateBuilder
75e24a3
@g-bauer
Adjusted parameters, cubic and Joback. Added EquationOfState and test…
89d6d8e 
…s for residual properties
@g-bauer
Added EntropyScaling in core, adjusted derive macros, started adjusti…
4476475 
…ng PC-SAFT in feos, moved SolverOptions and Verbosity to state/mod.rs
@g-bauer
Adjusted python interface, currently panics for residual properties w…
a8cb089 
…ithout ideal gas contribution in eos
@prehner
Phase equilibria routine; moved dmu_dni to residual_properties; UNTESTED
0668a63
@g-bauer
Added missing files for feos-derive
9d18ad5
@prehner
moved subset to new Components trait, eliminated DeBroglieWavelength …
48e98ba 
…trait
@prehner
new file in feos-derive
5b6eed1
@prehner
First tiny steps for DFT implementation
8191f15
@prehner
DFT almost implemented
c8e453a
@prehner
fix ln_phi
c538018
@g-bauer
Fixed rest of models. Python part still needs to be done.
b685380
@g-bauer
Change Joback parameters for test case
134b788
@g-bauer
Expose IdealGasModel and ResidualModel
5f63e75
@prehner
Fix calculation of critical points and some phase equilibria
454100f
@prehner
Fix init_pure_p
61fc6f3
@prehner
fix pdgt
6ce52df
@prehner
revive DeBroglieWavelength traits
b62cd1b
@prehner
Fix Python for basic equations of state (including user defined)
6b2b895
@prehner
docstrings, cleanup and tests
4070732
@prehner
Explicitly handle non-additive properties and simplify the rest
1598705
@prehner
updated theory guide
cae0991
@g-bauer
Adjustment for Python interface. DFT + Python not yet working
4cc8d31
@prehner
make ideal gas in DFT actually usable
9d48a17
@prehner
Fix remaining tests and functionals
c6e9d35
@prehner
fix estimator
21e471e
@prehner prehner marked this pull request as ready for review June 9, 2023 13:32
@prehner prehner added core related to features in feos-core breaking Contains breaking changes DFT DFT related feature or issue labels Jun 12, 2023
@prehner prehner added this to the v0.5.0 milestone Jul 3, 2023
This was linked to issues Jul 3, 2023
Add way to specify ideal gas contribution for EoS implemented in Python #38
Closed
Transparency of ideal gas model selection #109
Closed
The specific heat capacity of an ideal gas #156
Closed
@prehner prehner mentioned this pull request Jul 7, 2023
Closed
@prehner prehner merged commit d48b09a into development Jul 7, 2023
14 checks passed
@prehner prehner deleted the refactor_ideal_gas_v2 branch July 7, 2023 11:22
@prehner prehner mentioned this pull request Jul 10, 2023
Closed
prehner added a commit that referenced this pull request Jul 14, 2023
@prehner @g-bauer
Revised handling of ideal gas contribution (#158)
65322fd 
Co-authored-by: Gernot Bauer <bauer@itt.uni-stuttgart.de>
@prehner prehner mentioned this pull request Jul 14, 2023
Merged
prehner added a commit that referenced this pull request Jul 14, 2023
@prehner @g-bauer
Revised handling of ideal gas contribution (#158)
8b701df 
Co-authored-by: Gernot Bauer <bauer@itt.uni-stuttgart.de>
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breaking Contains breaking changes core related to features in feos-core DFT DFT related feature or issue
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