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Commits on Feb 1, 2025

• forgot to specify that torch for vesin

  tulga-rdn

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  53d8305

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• add vesin to requirements.txt

  tulga-rdn

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  7fb431a

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• pin numpy<2

  tulga-rdn

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  e47e6e8

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• Delete src/neighbors_convert.so

  tulga-rdn

  authored
  7b896fb

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• change ase nl to vesin, improved sample breakdown of batch, remove original LR stuff

  tulga-rdn

  committed
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• change default dtype to float64

  tulga-rdn

  committed
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Commits on Jan 30, 2025

• adding lr settings to allowed settings + enabling checkpointing

  tulga-rdn

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Commits on Dec 13, 2024

• expand accepted hypers for LR

  tulga-rdn

  committed
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• Merge branch 'main' of github.com:tulga-rdn/pet

  tulga-rdn

  committed
  e3e8649

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• removing extra lines from molecule and training scripts

  tulga-rdn

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• Delete __pycache__ directory

  tulga-rdn

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• Update requirements.txt to include tpme

  tulga-rdn

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• removed leftover debug lines

  tulga-rdn

  committed
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Commits on Dec 4, 2024

• minor refactoring and adding hypers for tpme calculator

  

  Tulga-Erdene Sodjargal

  committed
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Commits on Nov 29, 2024

• setting tpme device to cuda

  

  Tulga-Erdene Sodjargal

  committed
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Commits on Nov 25, 2024

• Merge branch 'main' of github.com:tulga-rdn/pet

  

  Tulga-Erdene Sodjargal

  committed
  b5f82fa

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• newer version of tPME + change to Ewald

  

  Tulga-Erdene Sodjargal

  committed
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Commits on Nov 18, 2024

• Remove not needed directories uploaded by my stupidity

  tulga-rdn

  authored
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• Delete pet.egg-info directory

  tulga-rdn

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  7627532

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• Delete unneeded directories added by my stupidity

  tulga-rdn

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  ebb4290

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• changed torchpme params

  

  Tulga-Erdene Sodjargal

  committed
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Commits on Nov 11, 2024

• added torchpme

  tulga-rdn

  committed
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Commits on Oct 28, 2024

• Minor changes to logging

  tulga-rdn

  committed
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Commits on Oct 21, 2024

• Updated setup.py to remove torch_python dependency

  abmazitov

  committed
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Commits on Oct 18, 2024

• Fixed the model fine-tuning functionality

  abmazitov

  committed
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Commits on Sep 26, 2024

• Updated logging

  abmazitov

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• Merge branch 'main' of github.com:lab-cosmo/pet

  abmazitov

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• Added interval checkpoints functionality

  abmazitov

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Commits on Sep 24, 2024

• Updated logging

  abmazitov

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• Remove Jupyter from depencies

  abmazitov

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• Better output

  abmazitov

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• Merge pull request lab-cosmo#3 from lab-cosmo/build-extension

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  abmazitov

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• Do not link the extension with libtorch_python

  Luthaf

  committed
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Commits on Sep 23, 2024

• Added explicit checkpoint path to the fit_pet

  abmazitov

  committed
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Commits on Sep 20, 2024

• Removed Jupyter Notebooks from the repo

  abmazitov

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