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added ePC-SAFT #229

Merged
merged 23 commits into from
Apr 19, 2024
Merged

added ePC-SAFT #229

merged 23 commits into from
Apr 19, 2024

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lruebli
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@lruebli lruebli commented Mar 6, 2024

I've added the module ePC-SAFT with its own association (a copy of feos association) and own hard sphere term.

  • added folder epcsaft with all the terms to src
  • added epcsaft to src/eos.rs; src/lib.rs; src/python/eos.rs; src/python/mod.rs

@lruebli lruebli changed the base branch from epcsaft to main March 6, 2024 07:56
@prehner prehner added this to the v0.7.0 milestone Mar 17, 2024
g-bauer
g-bauer reviewed Mar 22, 2024
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@prehner prehner mentioned this pull request Apr 17, 2024
Merged
LisaNeumaier and others added 20 commits April 18, 2024 16:13
@prehner
added ePC-SAFT
1addcfd
@prehner
added epcsaft to test.yml
39c1f45
@prehner
removed association for epcsaft
d9b9396
@prehner
added new standard na, nb to parameter file
08bbea6
@g-bauer @prehner
Moved temperature dependent sigma to parameters so that copies of Har…
5eead2c 
…dSphere and Association are no longer needed.
@prehner
tidied up after removal of assoc and HS from epcsaft, some formatting
4d3f639
@prehner
changed content of enum PermittivityRecord to not contain an addition…
f554331 
…al vector
@prehner
changed interpolation function to binary search, made sure parameters…
243525b 
….rs creates points in correct order and all temperatures are finite
@prehner
removed bug: check if permittivity model types agree only if permitti…
b661992 
…vity records exist
@prehner
added possibility of constant permittivity (only 1 data point provided)
dfe64c9
@prehner
added tests for Helmholtz energy of Born and Ionic term, added parame…
73e55ee 
…ters of water NaCl to utils, some binary record troubleshooting
@prehner
moved constants to top of file and named as constants
24825c9
@prehner
reverted some changes in ionic.rs due to Pottel that weren't supposed…
9534c60 
… to be there in last commit
@prehner
removed transport properties from ePC-SAFT
8f13c7f
@prehner
added Python documentation
99b8664
@prehner
removed some last remainder of transport properties
def0b2d
@prehner
changed permittivity interpolation to preserve derivative
babf87d
@prehner
added epcsaft parameters
6518a22
@prehner
added documentation for parameters
eb129ba
@prehner
update CHANGELOG, Cargo.toml, README
e45db99
@prehner prehner merged commit 4f108e5 into feos-org:main Apr 19, 2024
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@prehner prehner prehner approved these changes

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@lruebli @g-bauer @prehner