Code

Add custom forcefields#35

Code

Closed

marjanalbooyeh wants to merge 13 commits intocmelab:maincmelab/flowerMD:mainfrom marjanalbooyeh:ml_custom_forceCopy head branch name to clipboard

+203-65

Commits

Commits on Aug 29, 2023

• create new directory for forcefield library.

  marjanalbooyeh

  committed
  f025d6b

• move forcefield classes to new files

  marjanalbooyeh

  committed
  8c84807

• update imports in __init__.py

  marjanalbooyeh

  committed
  e31dd26

• add ML custom force.

  marjanalbooyeh

  committed
  ef1bc85

• add a placeholder for ml force test

  marjanalbooyeh

  committed
  e990aa6

• add pytorch to env files

  marjanalbooyeh

  committed
  c1ffa99

Commits on Aug 30, 2023

• Merge branch 'cmelab:main' into ml_custom_force

  marjanalbooyeh

  authored
  288b8ec

Commits on Aug 31, 2023

• Merge branch 'cmelab:main' into ml_custom_force

  marjanalbooyeh

  authored
  ede84bd

• update torch forcefield to get pair positions.

  marjanalbooyeh

  committed
  200a5e2

• unit test for torch ff

  marjanalbooyeh

  committed
  d7f5d0b

• Merge branch 'cmelab:main' into ml_custom_force

  marjanalbooyeh

  authored
  9e7db9f

Commits on Sep 1, 2023

• update torch custom force

  marjanalbooyeh

  committed
  80562bc

• torch ff unit test

  marjanalbooyeh

  committed
  99be3c6