Code

Fix/train sampler cuda memory#15

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Draft

kntkb wants to merge 11 commits intomainchoderalab/espfit:mainfrom fix/train_sampler_cuda_memorychoderalab/espfit:fix/train_sampler_cuda_memoryCopy head branch name to clipboard

+248-155

Commits

Commits on Mar 22, 2024

• add data/target and data/forcefield to package"

  kntkb

  committed
  33bbaba

• fix #13 and #14

  kntkb

  committed
  dedf30d

• add retrain_graph in train_sampler during espaloma training

  kntkb

  committed
  8529b32

• fix bug to support water models other than tip3p

  kntkb

  committed
  177ce74

Commits on Mar 23, 2024

• add working draft of train_sampler for backup purpose

  kntkb

  committed
  5d8fe98

• update train_sampler

  kntkb

  committed
  83cbf0d

• change test_train_sampler to debug mode

  kntkb

  committed
  9c8e8af

Commits on Apr 3, 2024

• dump backup

  kntkb

  committed
  63e17dc

Commits on Apr 7, 2024

• compute sugar couplings as default instead of all possible couplings

  kntkb

  committed
  73dae58

• remove old train_sampler andupdate logic in train_sampler

  kntkb

  committed
  1591436

• use espfit.analysis.BaseDataLoader to load trajectories

  kntkb

  committed
  3455a6f