Code

Committor updates#151

Code

Merged

EnricoTrizio merged 32 commits intomainluigibonati/mlcolvar:mainfrom smart_derivativesluigibonati/mlcolvar:smart_derivativesCopy head branch name to clipboardSep 27, 2024

+1,878-40,213

Commits

Commits on Jul 31, 2024

• Added smart derivatives util class and torch-scatter requirement

  EnricoTrizio

  committed
  6acc928

• Added separation between boundary and variational dataset

  EnricoTrizio

  committed
  572d609

• Added smart derivatives to tests and inits

  EnricoTrizio

  committed
  2d383dd

• Imrpoved pairwise distances for a list of pairs

  EnricoTrizio

  committed
  2644b06

• Added utils to all import

  EnricoTrizio

  committed
  a78695f

• removed wrong backup file

  EnricoTrizio

  committed
  56687e7

• added utils to all import

  EnricoTrizio

  committed
  c243466

Commits on Aug 2, 2024

• Added note on datamodule settings

  EnricoTrizio

  committed
  9b54143

Commits on Aug 12, 2024

• Added colors kwarg option to plot isolines

  EnricoTrizio

  committed
  3a9b394

Commits on Sep 20, 2024

• Made the committor tutorial more tutorial

  EnricoTrizio

  committed
  b20a7f7

• First draft committor notebook with smart derivatives

  EnricoTrizio

  committed
  b49fcd4

• Added doc to compute descriptors derivatives utils

  EnricoTrizio

  committed
  6f3c01e

Commits on Sep 23, 2024

• Merge branch 'main' of https://github.com/luigibonati/mlcolvar into smart_derivatives

  EnricoTrizio

  committed
  4e08112

Commits on Sep 24, 2024

• fixed test-env torch-scatter requirement

  EnricoTrizio

  committed
  9135c72

• added pyg channel to test conda env

  EnricoTrizio

  committed
  a5af03b

• use pip to instaall torch-scatter, remove pyg from channels

  EnricoTrizio

  committed
  aaf201c

• fixed typings

  EnricoTrizio

  committed
  e62ec55

• Fixed typings

  EnricoTrizio

  committed
  d11fc13

Commits on Sep 25, 2024

• Updated committor notebook

  EnricoTrizio

  committed
  13efaff

• Added checks and warnings

  EnricoTrizio

  committed
  4bf0c4d

• Reduce number of epochs for testing

  EnricoTrizio

  committed
  d10d5d4

• Added checkpoint to tutorial

  EnricoTrizio

  committed
  eb51129

• Fixed typos

  EnricoTrizio

  committed
  4f3ae2f

• Updated docs tutorial structure

  EnricoTrizio

  committed
  6dc6f44

• changed source for committor tutorial

  EnricoTrizio

  committed
  540d100

Commits on Sep 26, 2024

• Added wrapper function for smart derivatives

  EnricoTrizio

  committed
  459a18a

• Imporved doc

  EnricoTrizio

  committed
  a67f9a4

• Compacted distances code

  EnricoTrizio

  committed
  53a1651

• Fixed typo

  EnricoTrizio

  committed
  d30a034

• Updated micromamba

  EnricoTrizio

  committed
  6c36fb7

• Force older mamba

  EnricoTrizio

  committed
  ac20551

Commits on Sep 27, 2024

• Added reference for new micromamba github action

  EnricoTrizio

  committed
  65f9b6e