User interface and better solvers for GAP fitting#305

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max-veit wants to merge 91 commits intomasterfrom feat/gaptools

+6,693-397

Commits on May 6, 2020

Commits on May 15, 2020

Fix energy baseline not serializing properly
max-veit
committed

Commits on May 29, 2020

Commits on Sep 30, 2020

Merge remote-tracking branch 'origin/master' into feat/gaptools
max-veit
committed

Commits on Dec 11, 2020

Commits on Mar 24, 2021

Fix broken srftime() call
max-veit
committed

Commits on Mar 25, 2021

Commits on Jun 14, 2021

Commits on Jun 23, 2021

Split feature calculation and sparsification
max-veit
committed

Commits on Jun 24, 2021

Add function to transform sparse selection into librascal format
max-veit
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Added (untested) RKHS solver

ceriottm
authored and
max-veit
committed
Tried and tested RKHS solver (at least on zundel example)

ceriottm
authored and
max-veit
committed
Mini-cleaning

ceriottm
authored and
max-veit
committed
Better solver for the RKHS mode

ceriottm
authored and
max-veit
committed
Better comments

ceriottm
authored and
max-veit
committed
Black

ceriottm
authored and
max-veit
committed
Added a "QR" mode for the example

ceriottm
authored and
max-veit
committed
Added missing link

ceriottm
authored and
max-veit
committed
black

ceriottm
authored and
max-veit
committed
Added example file for water monomer

ceriottm
authored and
max-veit
committed
A class for sparse GPR solvers that can be also called outside the train_gap_model routines

ceriottm
authored and
max-veit
committed
Fix clang-format version parsing

Luthaf
authored and
max-veit
committed
Send an error message both at configure and build time if clang-format is missing

Luthaf
authored and
max-veit
committed
Fix gradients with optimal_basis GTOs (#365 )

ceriottm
authored and
max-veit
committed
Convert fit_gap_simple() to use SparseGPRSolver
max-veit
committed
Fixed call to solver
ceriottm
committed

Commits on Jun 26, 2021

Commits on Jun 29, 2021

weirdly the RKHS-QR solver had an obvious bug, now solved
ceriottm
committed

Commits on Jul 6, 2021

Commits on Jul 11, 2021

Accept None as an argument for the atomic baseline
ceriottm
committed

Commits on Jul 14, 2021

Start updating example notebook for gaptools
max-veit
committed

Commits on Jul 15, 2021

Finish updating zundel i-PI example to use gaptools
max-veit
committed

Commits on Aug 17, 2021

Commits on Aug 24, 2021

Fix nasty aliasing bug in fit_gap_simple()
max-veit
committed

Commits on Sep 5, 2021

Commits on Sep 10, 2021

Steps towards sklearn-ifiying SparseGPRSolver
ceriottm
committed

Commits on Oct 15, 2021

Merge remote-tracking branch 'origin/master' into feat/gaptools
felixmusil
committed

Commits on Jan 20, 2022

Commits on Jan 21, 2022

Fix zundel example notebook
max-veit
committed

Commits on Feb 3, 2022

Start a minimal KRR wrapper independent of librascal reps
max-veit
committed

Commits on Feb 8, 2022

Start implementation of direct matrix kernel emulating the old interface
max-veit
committed

Commits on Feb 10, 2022

Begin making Kernel emulator compatible with KRR class
max-veit
committed

Commits on Jun 1, 2022

Commits on Jun 3, 2022

Trial implementation of gradient kernel with explicit features
max-veit
committed

Commits on Jun 30, 2022

Merge branch 'feat/gaptools' of https://github.com/cosmo-epfl/librascal into feat/gaptools
felixmusil
committed

Commits on Jul 6, 2022

Commits on Jul 8, 2022

Commits on Aug 26, 2022