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Revised association contribution #150

Merged
merged 7 commits into from
Apr 14, 2023
Merged

Revised association contribution #150

merged 7 commits into from
Apr 14, 2023

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prehner
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@prehner prehner commented Mar 24, 2023

The current implementation of the association term, assumes certain association schemes depending on the provided parameters. In this PR the association term is written in a more generic way. This paves the way to allowing multiple association sites per molecule and also association between self-associating and non self-associating molecules.

For details check out the new entry in the theory guide.

@prehner prehner added enhancement New feature or request pcsaft Related to the PC-SAFT model gc-pcsaft Related to the gc-PC-SAFT model labels Mar 24, 2023
@prehner prehner marked this pull request as draft March 24, 2023 15:54
@prehner prehner added the breaking Contains breaking changes label Mar 24, 2023
@prehner prehner linked an issue Mar 24, 2023 that may be closed by this pull request
@prehner prehner added this to the v0.5.0 milestone Apr 3, 2023
This was linked to issues Apr 3, 2023
@prehner prehner marked this pull request as ready for review April 3, 2023 13:35
@prehner prehner requested a review from g-bauer April 3, 2023 13:36
@prehner prehner changed the base branch from main to development April 6, 2023 07:20
@prehner prehner merged commit 7b48d00 into development Apr 14, 2023
@prehner prehner deleted the induced_association branch April 14, 2023 11:23
@prehner prehner linked an issue Apr 14, 2023 that may be closed by this pull request
prehner added a commit that referenced this pull request Jul 14, 2023
* More generic association models

* Rewrite association contribution to be more generic

* Michael L. Michelsen to the rescue once again

* Add hard-sphere theory guide

* update parameter files

* cleanup

* add changelog
prehner added a commit that referenced this pull request Jul 14, 2023
* More generic association models

* Rewrite association contribution to be more generic

* Michael L. Michelsen to the rescue once again

* Add hard-sphere theory guide

* update parameter files

* cleanup

* add changelog
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