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Title: Revised handling of ideal gas contribution by prehner · Pull Request #158 · feos-org/feos · GitHub

Open Graph Title: Revised handling of ideal gas contribution by prehner · Pull Request #158 · feos-org/feos

X Title: Revised handling of ideal gas contribution by prehner · Pull Request #158 · feos-org/feos

Description: FeOs - A Framework for Equations of State and Classical Density Functional Theory - Revised handling of ideal gas contribution by prehner · Pull Request #158 · feos-org/feos

Open Graph Description: 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 ab...

X Description: 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 ab...

Opengraph URL: https://github.com/feos-org/feos/pull/158

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Domain: github.com

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Commits47 (47)https://github.com/feos-org/feos/pull/158/commits
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Files changedhttps://github.com/feos-org/feos/pull/158/files
Revised handling of ideal gas contributionhttps://github.com/feos-org/feos/pull/158#top
prehnerhttps://github.com/prehner
developmenthttps://github.com/feos-org/feos/tree/development
refactor_ideal_gas_v2https://github.com/feos-org/feos/tree/refactor_ideal_gas_v2
https://github.com/prehner
prehnerhttps://github.com/prehner
Jun 1, 2023https://github.com/feos-org/feos/pull/158#issue-1736546715
Please reload this pagehttps://github.com/feos-org/feos/pull/158
Please reload this pagehttps://github.com/feos-org/feos/pull/158
prehnerhttps://github.com/prehner
June 1, 2023 17:11https://github.com/feos-org/feos/pull/158#commits-pushed-ecc6f54
https://github.com/prehner
Revised handling of ideal gas contributionhttps://github.com/feos-org/feos/pull/158/commits/ecc6f54f8e32bc6973c33b0b2645c192c7c06fad
ecc6f54https://github.com/feos-org/feos/pull/158/commits/ecc6f54f8e32bc6973c33b0b2645c192c7c06fad
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ignore some specialized functionalitieshttps://github.com/feos-org/feos/pull/158/commits/5e55d55522e8c16e1a5e37d699c973f0f56cea42
5e55d55https://github.com/feos-org/feos/pull/158/commits/5e55d55522e8c16e1a5e37d699c973f0f56cea42
https://github.com/g-bauer
added some residual properties.todo: check ideal gas partshttps://github.com/feos-org/feos/pull/158/commits/eb01939c105016e314ab7df050efe242f9a7989d
eb01939https://github.com/feos-org/feos/pull/158/commits/eb01939c105016e314ab7df050efe242f9a7989d
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feos-core compiles againhttps://github.com/feos-org/feos/pull/158/commits/d4bd1272c9defa243ee80bb5caaec6722978af20
d4bd127https://github.com/feos-org/feos/pull/158/commits/d4bd1272c9defa243ee80bb5caaec6722978af20
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Fancy StateBuilderhttps://github.com/feos-org/feos/pull/158/commits/75e24a32f41b229a75adc68288303c6e512f1027
75e24a3https://github.com/feos-org/feos/pull/158/commits/75e24a32f41b229a75adc68288303c6e512f1027
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Adjusted parameters, cubic and Joback. Added EquationOfState and test…https://github.com/feos-org/feos/pull/158/commits/89d6d8e7f478430927969f446146f28b3fe5cb52
89d6d8ehttps://github.com/feos-org/feos/pull/158/commits/89d6d8e7f478430927969f446146f28b3fe5cb52
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Added EntropyScaling in core, adjusted derive macros, started adjusti…https://github.com/feos-org/feos/pull/158/commits/4476475948480c22ce482146da63ecd643b75556
4476475https://github.com/feos-org/feos/pull/158/commits/4476475948480c22ce482146da63ecd643b75556
https://github.com/g-bauer
Adjusted python interface, currently panics for residual properties w…https://github.com/feos-org/feos/pull/158/commits/a8cb08974f9e3e5b2ba6f1d998f3d7e59e066c96
a8cb089https://github.com/feos-org/feos/pull/158/commits/a8cb08974f9e3e5b2ba6f1d998f3d7e59e066c96
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Phase equilibria routine; moved dmu_dni to residual_properties; UNTESTEDhttps://github.com/feos-org/feos/pull/158/commits/0668a63b0c91f796d8197f335bcb7f1a4767aadb
0668a63https://github.com/feos-org/feos/pull/158/commits/0668a63b0c91f796d8197f335bcb7f1a4767aadb
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Added missing files for feos-derivehttps://github.com/feos-org/feos/pull/158/commits/9d18ad5a8339dcf54ee703f78b3423fd23cd55a8
9d18ad5https://github.com/feos-org/feos/pull/158/commits/9d18ad5a8339dcf54ee703f78b3423fd23cd55a8
https://github.com/prehner
moved subset to new Components trait, eliminated DeBroglieWavelength …https://github.com/feos-org/feos/pull/158/commits/48e98bafc059be447fe844ef47100dbf9faf5ac4
48e98bahttps://github.com/feos-org/feos/pull/158/commits/48e98bafc059be447fe844ef47100dbf9faf5ac4
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new file in feos-derivehttps://github.com/feos-org/feos/pull/158/commits/5b6eed1c1558d7a6c4a934220e5fbb44f5dd3fea
5b6eed1https://github.com/feos-org/feos/pull/158/commits/5b6eed1c1558d7a6c4a934220e5fbb44f5dd3fea
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First tiny steps for DFT implementationhttps://github.com/feos-org/feos/pull/158/commits/8191f15aa7d74ad8df9fc04f7463c826c54a4901
8191f15https://github.com/feos-org/feos/pull/158/commits/8191f15aa7d74ad8df9fc04f7463c826c54a4901
https://github.com/prehner
DFT almost implementedhttps://github.com/feos-org/feos/pull/158/commits/c8e453af564cd1fe9743f52d301e263610ed27f7
c8e453ahttps://github.com/feos-org/feos/pull/158/commits/c8e453af564cd1fe9743f52d301e263610ed27f7
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fix ln_phihttps://github.com/feos-org/feos/pull/158/commits/c538018c8393440a012cb32ada6487ec37c5c1c3
c538018https://github.com/feos-org/feos/pull/158/commits/c538018c8393440a012cb32ada6487ec37c5c1c3
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Fixed rest of models. Python part still needs to be done.https://github.com/feos-org/feos/pull/158/commits/b68538000f229536dde6951447e910d78367d6ca
b685380https://github.com/feos-org/feos/pull/158/commits/b68538000f229536dde6951447e910d78367d6ca
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Change Joback parameters for test casehttps://github.com/feos-org/feos/pull/158/commits/134b7887bad4987a283c59c026e6c52706bea9ed
134b788https://github.com/feos-org/feos/pull/158/commits/134b7887bad4987a283c59c026e6c52706bea9ed
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Expose IdealGasModel and ResidualModelhttps://github.com/feos-org/feos/pull/158/commits/5f63e75340fa91623411d89d325bdb7f06be8e52
5f63e75https://github.com/feos-org/feos/pull/158/commits/5f63e75340fa91623411d89d325bdb7f06be8e52
https://github.com/prehner
Fix calculation of critical points and some phase equilibriahttps://github.com/feos-org/feos/pull/158/commits/454100f0dcdf100adf4022d0bc113cd31a662e39
454100fhttps://github.com/feos-org/feos/pull/158/commits/454100f0dcdf100adf4022d0bc113cd31a662e39
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Fix init_pure_phttps://github.com/feos-org/feos/pull/158/commits/61fc6f3b43ad61980a78ec5976a6d6c8f0dde6cf
61fc6f3https://github.com/feos-org/feos/pull/158/commits/61fc6f3b43ad61980a78ec5976a6d6c8f0dde6cf
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fix pdgthttps://github.com/feos-org/feos/pull/158/commits/6ce52dff784b4a0c3817e26abb07b291271cd3d0
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revive DeBroglieWavelength traitshttps://github.com/feos-org/feos/pull/158/commits/b62cd1b9aede2d3c85e5f262d5c28639b0a9c75f
b62cd1bhttps://github.com/feos-org/feos/pull/158/commits/b62cd1b9aede2d3c85e5f262d5c28639b0a9c75f
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Fix Python for basic equations of state (including user defined)https://github.com/feos-org/feos/pull/158/commits/6b2b895cf8f0d18ee0a7f19b78701566257f72cc
6b2b895https://github.com/feos-org/feos/pull/158/commits/6b2b895cf8f0d18ee0a7f19b78701566257f72cc
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docstrings, cleanup and testshttps://github.com/feos-org/feos/pull/158/commits/40707324ab676b1fc71e21cd7a4111700f1ec3ba
4070732https://github.com/feos-org/feos/pull/158/commits/40707324ab676b1fc71e21cd7a4111700f1ec3ba
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Explicitly handle non-additive properties and simplify the resthttps://github.com/feos-org/feos/pull/158/commits/159870531ea03c91c442bb4770267e8d1b0ef9c6
1598705https://github.com/feos-org/feos/pull/158/commits/159870531ea03c91c442bb4770267e8d1b0ef9c6
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updated theory guidehttps://github.com/feos-org/feos/pull/158/commits/cae0991a81a6436e4f1f839a8f8bcdbb312ba474
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Adjustment for Python interface. DFT + Python not yet workinghttps://github.com/feos-org/feos/pull/158/commits/4cc8d31c89b1547e89f1c3acadb35e1ea868fdb7
4cc8d31https://github.com/feos-org/feos/pull/158/commits/4cc8d31c89b1547e89f1c3acadb35e1ea868fdb7
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make ideal gas in DFT actually usablehttps://github.com/feos-org/feos/pull/158/commits/9d48a17773931db1ab1d9f805c62da16f0dee801
9d48a17https://github.com/feos-org/feos/pull/158/commits/9d48a17773931db1ab1d9f805c62da16f0dee801
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Fix remaining tests and functionalshttps://github.com/feos-org/feos/pull/158/commits/c6e9d35c8e889aa97c30e7b1b436777c41b5cbf9
c6e9d35https://github.com/feos-org/feos/pull/158/commits/c6e9d35c8e889aa97c30e7b1b436777c41b5cbf9
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fix estimatorhttps://github.com/feos-org/feos/pull/158/commits/21e471e6c6161b2e67867bf6ea651b9c58449390
21e471ehttps://github.com/feos-org/feos/pull/158/commits/21e471e6c6161b2e67867bf6ea651b9c58449390
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June 9, 2023 13:16https://github.com/feos-org/feos/pull/158#commits-pushed-5da4973
https://github.com/prehner
Pore equilibrium algorithm that does not rely on the ideal gas model.…https://github.com/feos-org/feos/pull/158/commits/5da49731e971982333d51879127293e3a0546e91
5da4973https://github.com/feos-org/feos/pull/158/commits/5da49731e971982333d51879127293e3a0546e91
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Final cleanup of rust code, moved Verbosity and SolverOptions to lib.rshttps://github.com/feos-org/feos/pull/158/commits/a072af113112aa12eefba52dafcda692af667dbc
a072af1https://github.com/feos-org/feos/pull/158/commits/a072af113112aa12eefba52dafcda692af667dbc
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Cargo.toml once againhttps://github.com/feos-org/feos/pull/158/commits/dc02390b34842e6a38499348c031e28650827ad1
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prehnerhttps://github.com/prehner
June 9, 2023 13:32https://github.com/feos-org/feos/pull/158#event-9484575771
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revert changes to petshttps://github.com/feos-org/feos/pull/158/commits/46f7403bd3677db37ed4dcba5312f2ef4f773b17
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core https://github.com/feos-org/feos/issues?q=state%3Aopen%20label%3Acore
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DFT https://github.com/feos-org/feos/issues?q=state%3Aopen%20label%3ADFT
Jun 12, 2023https://github.com/feos-org/feos/pull/158#event-9499799727
g-bauerhttps://github.com/g-bauer
June 15, 2023 15:30https://github.com/feos-org/feos/pull/158#commits-pushed-003a214
https://github.com/g-bauer
Proper parameter treatment for Joback, renamed function in deBroglieW…https://github.com/feos-org/feos/pull/158/commits/003a2142726939c856078505190b49bc30aa9ad0
003a214https://github.com/feos-org/feos/pull/158/commits/003a2142726939c856078505190b49bc30aa9ad0
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Updated testshttps://github.com/feos-org/feos/pull/158/commits/e60e551c78f1fa3dcb6a0d617ac4a78f21abe4c7
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Added Joback parameters for testshttps://github.com/feos-org/feos/pull/158/commits/daad0cf4ab90dcfa3e76d0d6f82e3751cf9e944a
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Fix calculation of dln_phi_dthttps://github.com/feos-org/feos/pull/158/commits/dd9e23d77fd0640b5b6786fd5a0c61ce5afa6062
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Fix critical_point_binary_phttps://github.com/feos-org/feos/pull/158/commits/42f9501fc950394793fe2202cc8a58ab595aac6f
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Updated changelog for feos-corehttps://github.com/feos-org/feos/pull/158/commits/3f111972eba24563a4ae6d004df96fb939c902ea
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Updated changelog for feos-dfthttps://github.com/feos-org/feos/pull/158/commits/5f2b0a0c9dd7aa6e917c53e5498eec1956db8d5b
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fix total_gibbs energy and hence accelerated successive substitutionhttps://github.com/feos-org/feos/pull/158/commits/a3e7f03e5c72710e8a2eb0df9995a3cc2aa2b4cb
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Add way to specify ideal gas contribution for EoS implemented in Python #38 https://github.com/feos-org/feos/issues/38
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update changeloghttps://github.com/feos-org/feos/pull/158/commits/6c6f023cdc87b923502ff78fbc8ca72caf824999
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Revised handling of ideal gas contribution (https://github.com/feos-org/feos/commit/65322fd230c67a0373d0691fe15a1c0411bc779c
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Revised handling of ideal gas contribution (https://github.com/feos-org/feos/commit/8b701df54e90ae79238d7bea1ce126891687d6ab
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