Skip to content
This repository was archived by the owner on Jan 15, 2026. It is now read-only.

Utilities for the optimal radial basis calculation #358

Merged
ceriottm merged 9 commits into from
Jun 4, 2021
Merged

Utilities for the optimal radial basis calculation #358

Show file tree
Hide file tree
Changes from 6 commits
Commits
Show all changes
9 commits
Select commit Hold shift + click to select a range
bce251d
Simpler interface for radial basis optimization, and a cleaned-up exa…
ceriottm May 28, 2021
ef590b4
Cleaned up the example
ceriottm May 28, 2021
21c050d
Stop messing with zundel example nb
ceriottm May 28, 2021
1cbb80d
black
ceriottm May 28, 2021
f0c8ffa
Block calculation of the covariance in the helper function
ceriottm May 28, 2021
d868348
pretty
ceriottm May 28, 2021
bfeb1b8
Cleanup, and added notebook to docs
ceriottm Jun 2, 2021
24a7be2
Added tests for the optimal basis calculator
ceriottm Jun 3, 2021
2fc9498
Fixed tests
ceriottm Jun 3, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions .gitattributes
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,2 +1,4 @@
*.ipynb filter=nbstripout
*.ipynb diff=ipynb

examples/zundel_i-PI.ipynb filter= diff=
Copy link
Copy Markdown
Contributor

@agoscinski agoscinski Jun 2, 2021 •
edited
Loading

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

This is here because zundel notebook is a notebook where the the output is important and a change in the output should be recorded by git, correct?
Then I would still do it in another PR, since you don't touch the notebook here. Or did you touch the notebook and did not commit it?

Copy link
Copy Markdown
Contributor

@max-veit max-veit Jun 2, 2021

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

It actually appears in another PR (#354) where the notebook is changed, so I'd leave it for there.

8 changes: 8 additions & 0 deletions bindings/rascal/utils/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -17,3 +17,11 @@
from copy import deepcopy
from .cur import CURFilter
from .scorer import get_score, print_score
from .radial_basis import (
get_optimal_radial_basis_hypers,
get_radial_basis_covariance,
get_radial_basis_pca,
get_radial_basis_projections,
radial_basis_functions_dvr,
radial_basis_functions_gto,
)
Loading