1. 11 Nov, 2020 1 commit
    • Gao, Xiang's avatar
      Make CUDA extension TorchScript compatible (#527) · dec9c0eb
      Gao, Xiang authored
      * Make CUDA extension TorchScript compatible
      
      * save
      
      * save
      
      * fix
      
      * save
      
      * save
      
      * save
      
      * save
      
      * Update install_dependencies.sh
      
      * trigger ci
      
      * save
      
      * fix
      
      * save
      
      * save
      
      * save
      
      * save
      
      * try
      
      * fix
      
      * revert
      
      * save
      
      * save
      
      * mypy
      dec9c0eb
  2. 07 Nov, 2020 1 commit
    • Gao, Xiang's avatar
      Add dummy cuda extension build (#521) · db9573ce
      Gao, Xiang authored
      
      
      * Add dummy cuda extension build
      
      * save
      
      * run tests
      
      * save
      
      * fix
      
      * pytorch cu110
      
      * no vision
      
      * save
      
      * nl
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * autopep8
      
      * more autopep8
      
      * optional=True
      
      * no todo
      
      * fix
      
      * refactor ci
      
      * mypy
      
      * save
      
      * flake8
      
      * os error
      
      * Run cuaev test
      
      * save
      
      * clang format
      
      * Delete delete-me.cu
      
      * Search for cub in pytorch include paths
      
      * nl
      
      * instructions on test
      
      * Add better handle cuaev install/not install
      
      * test_cuaev.py
      
      * clean
      
      * fix
      Co-authored-by: default avatarFarhad Ramezanghorbani <farhadrgh@users.noreply.github.com>
      db9573ce
  3. 20 Jul, 2020 1 commit
  4. 17 Jun, 2020 1 commit
    • Ignacio Pickering's avatar
      Cleanup tests (#487) · c2517397
      Ignacio Pickering authored
      * cleanup after test_vibrational to avoid .pckl files everywhere
      
      * only dump test_neurochem's runs into torchani/tests
      
      * avoid runs inside tests/
      
      * Add coverage to gitignore
      
      * consts is unnecessary here
      c2517397
  5. 10 Jun, 2020 1 commit
  6. 22 Mar, 2020 1 commit
    • Gao, Xiang's avatar
      Improve more on new dataset API (#434) · f8edffe3
      Gao, Xiang authored
      * Improve new dataset API
      
      * Improve more on new dataset API
      
      * fix
      
      * fix reentrance
      
      * Allow all intermediate state of transformation to be reentered
      
      * Add length inference
      
      * fix
      
      * split by ratio
      
      * add dataloader example
      
      * add test for data loader
      f8edffe3
  7. 21 Mar, 2020 1 commit
    • Gao, Xiang's avatar
      Remove everything about chunking (#432) · 6b058c6e
      Gao, Xiang authored
      * Remove everything about chunking
      
      * aev.py
      
      * neurochem trainer
      
      * training-benchmark-nsys-profile.py
      
      * fix eval
      
      * training-benchmark.py
      
      * nnp_training.py
      
      * flake8
      
      * nnp_training_force.py
      
      * fix dtype of species
      
      * fix
      
      * flake8
      
      * requires_grad_
      
      * git ignore
      
      * fix
      
      * original
      
      * fix
      
      * fix
      
      * fix
      
      * fix
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * collate
      
      * fix
      
      * save
      
      * fix
      
      * save
      
      * save
      
      * fix
      
      * save
      
      * fix
      
      * fix
      
      * no len
      
      * float
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * save
      
      * fix
      
      * save
      
      * save
      
      * save
      
      * save
      
      * fix
      
      * fix
      
      * fix
      
      * fix mypy
      
      * don't remove outliers
      
      * save
      
      * save
      
      * save
      
      * fix
      
      * flake8
      
      * save
      
      * fix
      
      * flake8
      
      * docs
      
      * more docs
      
      * fix test_data
      
      * remove test_data_new
      
      * fix
      6b058c6e
  8. 28 Jan, 2020 1 commit
  9. 13 Aug, 2019 1 commit
  10. 14 Jun, 2019 1 commit
  11. 10 May, 2019 1 commit
  12. 26 Sep, 2018 1 commit
  13. 06 Sep, 2018 2 commits
  14. 04 Sep, 2018 1 commit
  15. 02 Sep, 2018 1 commit
  16. 26 Aug, 2018 1 commit
  17. 02 Aug, 2018 1 commit
  18. 31 Jul, 2018 1 commit
  19. 20 Jul, 2018 1 commit