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Tempering update #441

Merged
merged 21 commits into from
Jul 18, 2024
Merged

Tempering update #441

merged 21 commits into from
Jul 18, 2024

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mlund
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@mlund mlund commented Dec 12, 2023

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mlund
mlund commented Dec 18, 2023
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mlund commented Dec 18, 2023
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mlund commented Dec 18, 2023
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mlund commented Dec 18, 2023
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Thanks for the PR! It would be great to add the analysis to the examples/temper/temper.yml to illustrate how to use it. See specific comment below.

@IVinterbladh IVinterbladh merged commit 2a09f79 into master Jul 18, 2024
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@IVinterbladh IVinterbladh deleted the tempering_update branch July 18, 2024 09:16
mlund added a commit that referenced this pull request Jul 19, 2024
@IVinterbladh @mlund
Tempering update (#454)
88331e7 
* added exchange_map parameter

* added part to output for tempering

* trying to output exchanges

* added exchange statistics to out-file regarding parallel tempering exchanges

* updated exchange statistics for parallel tempering

* changed to small letters for xyzqi etc. in tempering argument  in schema.yml file

* fixed 3 first comments in PR  #441

* update to tempering print out file

* modified move.h

* fixed missing bracket

* error fixed

* test

* test

* test3

* fixed errors with writing to exchange file for tempering

* updated temper example notebook and parallel tempering documentation text

---------

Co-authored-by: Mikael Lund <[email protected]>
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@IVinterbladh IVinterbladh IVinterbladh approved these changes

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@mlund @IVinterbladh