NMR-CeNT-UW/ShimNet-development

Update pyproject.toml

fix old models loading

add experimental model M-E01

fix (?) HF sync

minor README change

Add HF sync workflow

Upload README.md

Delete Readme.md

update metadata to same as ShimNet

cleaning for HF

add HF metadata

update Dockerfile and requirements

add new models from feature/models

"allow modular models, move get_model_ppm_per_point to utils"

uploading file to gdrive

remove torchdata from dependencies

include peak lists

fix predict, update gitignore, update view_datapipe notebook

fix data generation from peaks data

add peak data generator from singlets list

working modular pipeline to work with peak lists

spectra generation from peaks files

separate peaks data generation from spectra generation

rewrite datapipe as modular

fix GUI for default models, update links to doi

fix extra spectra evaluation

add intesity scale and suffix parameters to predict scripts

add experimental spectra evaluation

fix typo in train.py

make shimnet a package

fix link in Readme.md

reverse x-axis in gui plot

add HF spaces link

fix Docker permissions

Merge branch 'main' of github.com:center4ml/shimnet

update GUI information in Readme

Merge branch 'feature/gui'

add preprint

add dockerfile

improve GUI

cut solvent signal in CresolRed_cut_bestshims

Merge branch 'feature/gui' of github.com:center4ml/shimnet into feature/gui

add reference spectra in GUI

working gui

correct sample data names

add additional sample spectra

working gui

add 600MHz training

1st commit

Initial commit