Commits

Branch selector

 main

User selector

abhijeetgangan

Datepicker

All time

Commit History

Commits on Apr 15, 2025

• Add per atom energies and stresses for batched LJ (#144)

  Show description for 86a89af
  

  abhijeetgangan

  and

  orionarcher

  authored
  86a89af

  Copy full SHA for 86a89af

Commits on Apr 14, 2025

• Implement positions only FIRE (#139)

  Show description for 5992aa7
  abhijeetgangan

  authored
  5992aa7

  Copy full SHA for 5992aa7

Commits on Mar 30, 2025

• Minor cleanup (#84)

  Show description for 82cd493
  abhijeetgangan

  authored
  82cd493

  Copy full SHA for 82cd493

• Fix cell convention bug and add tests for non-symmetric cells (#83)

  abhijeetgangan

  authored
  5106d7d

  Copy full SHA for 5106d7d

Commits on Mar 21, 2025

• Add missing docs strings + clean up (#70)

  abhijeetgangan

  authored
  d8c9ffc

  Copy full SHA for d8c9ffc

Commits on Mar 20, 2025

• Remove PBC from model init (#67)

  Show description for 9830be0
  abhijeetgangan

  authored
  9830be0

  Copy full SHA for 9830be0

Commits on Mar 19, 2025

• Add examples and tests for non-pbc systems (#66)

  Show description for ccc9e02
  abhijeetgangan

  authored
  ccc9e02

  Copy full SHA for ccc9e02

Commits on Mar 18, 2025

• BaseState -> SimState (#65)

  Show description for f7d05f8
  abhijeetgangan

  authored
  f7d05f8

  Copy full SHA for f7d05f8

• Implement batched Morse and refactor models (#63)

  Show description for 0829c2f
  abhijeetgangan

  authored
  0829c2f

  Copy full SHA for 0829c2f

Commits on Mar 17, 2025

• Implement NPT Langevin (#61)

  Show description for 5929858
  abhijeetgangan

  authored
  5929858

  Copy full SHA for 5929858

Commits on Mar 16, 2025

• Implement batched Frechet (#59)

  Show description for d696d9c
  abhijeetgangan

  authored
  d696d9c

  Copy full SHA for d696d9c

• Minor consistency checks (#58)

  Show description for 5b96017
  abhijeetgangan

  authored
  5b96017

  Copy full SHA for 5b96017

• Detach model outputs (#57)

  abhijeetgangan

  authored
  be11fb3

  Copy full SHA for be11fb3

• Move unbatched models (#56)

  Show description for 72aa806
  abhijeetgangan

  authored
  72aa806

  Copy full SHA for 72aa806

Commits on Mar 15, 2025

• Implement the Frechet cell filter for FIRE (#50)

  Show description for e010bae
  abhijeetgangan

  authored
  e010bae

  Copy full SHA for e010bae

• Remove unused code and format examples to new API (#48)

  Show description for 26411bb
  abhijeetgangan

  authored
  26411bb

  Copy full SHA for 26411bb

• Structure directories (#47)

  Show description for abc35e9
  abhijeetgangan

  authored
  abc35e9

  Copy full SHA for abc35e9

Commits on Mar 14, 2025

• Introduce tools for running workflows (#38)

  Show description for 9ad4cee
  

  abhijeetgangan

  and

  janosh

  authored
  9ad4cee

  Copy full SHA for 9ad4cee

Commits on Mar 9, 2025

• Consistent shapes for cell in optimizers (#41)

  abhijeetgangan

  authored
  a5a4a94

  Copy full SHA for a5a4a94

Commits on Mar 7, 2025

• Fix examples with errors (#37)

  Show description for a249231
  

  abhijeetgangan

  and

  janosh

  authored
  a249231

  Copy full SHA for a249231

• Example clean up (#36)

  Show description for 53c18ac
  abhijeetgangan

  authored
  53c18ac

  Copy full SHA for 53c18ac

Commits on Mar 6, 2025

• Optimizer tests (#31)

  Show description for 86490f6
  abhijeetgangan

  authored
  86490f6

  Copy full SHA for 86490f6

• More robust tests (#12)

  Show description for 97e513c
  abhijeetgangan

  authored
  97e513c

  Copy full SHA for 97e513c

Commits on Mar 5, 2025

• Update optimizers (#9)

  Show description for 7944feb
  abhijeetgangan

  authored
  7944feb

  Copy full SHA for 7944feb

Commits on Mar 4, 2025

• pytest import fix

  abhijeetgangan

  committed
  6feb03a

  Copy full SHA for 6feb03a

• Merge pull request #5 from Radical-AI/drop-torch-scatter

  Show description for 8d0ca4f
  abhijeetgangan

  authored
  8d0ca4f

  Copy full SHA for 8d0ca4f

• Merge pull request #3 from Radical-AI/refactor_integrator_optimizer

  Show description for 7735c0d
  abhijeetgangan

  authored
  7735c0d

  Copy full SHA for 7735c0d

• FInalize NPT NH and update examples

  abhijeetgangan

  committed
  5bf698e

  Copy full SHA for 5bf698e

• Update NVT NH and examples, run unbatched integrators test in CI

  abhijeetgangan

  committed
  d821f5c

  Copy full SHA for d821f5c

• Make sure the dt and gamma are torch.tensors, update NVT example

  abhijeetgangan

  committed
  a38c5ae

  Copy full SHA for a38c5ae

• Update NVT langevin, use unbatched LJ for unbatched tests

  abhijeetgangan

  committed
  86dbcad

  Copy full SHA for 86dbcad

• input_state -> state

  abhijeetgangan

  committed
  2a1e8d9

  Copy full SHA for 2a1e8d9

• Fix tests, input_data -> input_state

  abhijeetgangan

  committed
  a068220

  Copy full SHA for a068220

• Reduce verbose unpacking of states

  abhijeetgangan

  committed
  db6dfe1

  Copy full SHA for db6dfe1

• Update batched NVE and tests plus lint

  abhijeetgangan

  committed
  01aa6ae

  Copy full SHA for 01aa6ae

Pagination

Previous

Next