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Formatting and changed tests to functional #2

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merged 30 commits into from
Mar 17, 2024
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andersx and others added 30 commits August 15, 2018 11:31
* Reverts to old directory structure
* Fix authors in several __init__ files that are updated
* Commit of all 'secret' FCHL operator code

* Also adding the actual FCHL operator files

* Updated init for alchemy.py

* Updated import of alchemy module

* Removed old file

* Updated manual for FCHL functionality - still needs tutorial/examples pages
* Made base representations

* started CM and data class

* Working on generate routine

* Working basic example

* Mostly hacked the searchcv routines to work

* Implementing atomic gaussian kernel

* working atomic krr

* Restructure and started global slatm

* Slatm

* Started acsf

* stash before merging acsf bugfix

* acsf bugfix cherrypick

* sigma='auto' option added to kernels

* Started fchl

* Working fchl

* Started preprocessing

* Mostly working atom scaler

* Made several attributes private

* Restructured how the data object is passed, to avoid possible memory issues

* Started alchemy in kernels

* Minor change to kernel alchemy

* Working feature trick in kernels

* Cleaned up code

* daily

* Finished examples
@charnley charnley merged commit 6b2c2df into main Mar 17, 2024
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@charnley charnley deleted the charnley/format branch March 17, 2024 17:16
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3 participants