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Recent Releases of lambench

lambench - v0.3.1

What's Changed

  • Fix: use finetune tag by @anyangml in https://github.com/deepmodeling/LAMBench/pull/344
  • fix: update the dummy model value for torsionnet by @caic99 in https://github.com/deepmodeling/LAMBench/pull/346
  • feat: implement dft damping for ase calc by @caic99 in https://github.com/deepmodeling/LAMBench/pull/348
  • fix: remove existed deps by @caic99 in https://github.com/deepmodeling/LAMBench/pull/351
  • fix: prescript op by @caic99 in https://github.com/deepmodeling/LAMBench/pull/354
  • chore: refactor default upper limit in binary search by @SchrodingersCattt in https://github.com/deepmodeling/LAMBench/pull/355
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/347
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/357
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/356
  • Feat: support orb-v3 mpa by @anyangml in https://github.com/deepmodeling/LAMBench/pull/358
  • Feat: cache orb-v3-mpa ckpt in image by @anyangml in https://github.com/deepmodeling/LAMBench/pull/359
  • Chore: hide OrbV3-omat model by @anyangml in https://github.com/deepmodeling/LAMBench/pull/360
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/361

Full Changelog: https://github.com/deepmodeling/LAMBench/compare/0.3.0...0.3.1

- Python
Published by anyangml 8 months ago

lambench - 0.3.0

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/303
  • Doc: update description for efficiency test by @anyangml in https://github.com/deepmodeling/LAMBench/pull/304
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/306
  • Feat: create elastic task by @anyangml in https://github.com/deepmodeling/LAMBench/pull/305
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/308
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/307
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/309
  • Feat: support new models by @anyangml in https://github.com/deepmodeling/LAMBench/pull/310
  • fix: update path by @anyangml in https://github.com/deepmodeling/LAMBench/pull/313
  • fix: path by @anyangml in https://github.com/deepmodeling/LAMBench/pull/317
  • chore: hide models by @anyangml in https://github.com/deepmodeling/LAMBench/pull/320
  • fix: relabel ANI with PBE by @anyangml in https://github.com/deepmodeling/LAMBench/pull/321
  • fix: relabel with PBE by @anyangml in https://github.com/deepmodeling/LAMBench/pull/325
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/323
  • Fix: update torsion500 to CCSD(T) by @anyangml in https://github.com/deepmodeling/LAMBench/pull/327
  • fix: update dpdata dependency to point to the development branch by @caic99 in https://github.com/deepmodeling/LAMBench/pull/329
  • Fix: update collision, H2combustion by @anyangml in https://github.com/deepmodeling/LAMBench/pull/330
  • Chore: clean up dataset changes by @anyangml in https://github.com/deepmodeling/LAMBench/pull/332
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/324
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/deepmodeling/LAMBench/pull/334
  • Chore: deprecate Reaction Domain by @anyangml in https://github.com/deepmodeling/LAMBench/pull/335
  • Chore: merge Biomolecule and Small Molecule by @anyangml in https://github.com/deepmodeling/LAMBench/pull/337
  • Chore: update to OOD-v3 with downsampling by @anyangml in https://github.com/deepmodeling/LAMBench/pull/338
  • Automated PR: Update JSON file by @github-actions[bot] in https://github.com/deepmodeling/LAMBench/pull/343

Full Changelog: https://github.com/deepmodeling/LAMBench/compare/0.2.1...0.3.0

- Python
Published by anyangml 8 months ago

lambench - v0.2.1

What's Changed

  • Chore: update metadata descriptions and update readme by @anyangml in https://github.com/deepmodeling/LAMBench/pull/283
  • fix: typo in README by @anyangml in https://github.com/deepmodeling/LAMBench/pull/284
  • Chore: rename metric by @anyangml in https://github.com/deepmodeling/LAMBench/pull/285
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/deepmodeling/LAMBench/pull/286
  • Feat: add NEB task for catalysis by @anyangml in https://github.com/deepmodeling/LAMBench/pull/273
  • Chore: deprecate PET-MAD by @anyangml in https://github.com/deepmodeling/LAMBench/pull/288
  • Fix: neb test path by @anyangml in https://github.com/deepmodeling/LAMBench/pull/291
  • Feat: ensure all tests results are ready before aggregation by @anyangml in https://github.com/deepmodeling/LAMBench/pull/293
  • Automated PR: Update JSON file by @github-actions in https://github.com/deepmodeling/LAMBench/pull/296
  • Feat: add wiggle150 test for property calculation by @anyangml in https://github.com/deepmodeling/LAMBench/pull/297
  • Fix: convert eV to kcal/mol by @anyangml in https://github.com/deepmodeling/LAMBench/pull/299
  • Fix: typo and missing info in metadata by @anyangml in https://github.com/deepmodeling/LAMBench/pull/302
  • Automated PR: Update JSON file by @github-actions in https://github.com/deepmodeling/LAMBench/pull/301

Full Changelog: https://github.com/deepmodeling/LAMBench/compare/0.2.0...0.2.1

- Python
Published by anyangml 11 months ago

lambench - 0.2.0

What's Changed

  • Fix: add new lines to fix pre commit by @anyangml in https://github.com/deepmodeling/LAMBench/pull/259
  • Automated PR: Update JSON file by @github-actions in https://github.com/deepmodeling/LAMBench/pull/260
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/deepmodeling/LAMBench/pull/261
  • Fix: error metric calculation by @anyangml in https://github.com/deepmodeling/LAMBench/pull/265
  • Feat: Add new efficiency test by @anyangml in https://github.com/deepmodeling/LAMBench/pull/264
  • Feat: add natom upper limit for binary search by @anyangml in https://github.com/deepmodeling/LAMBench/pull/268
  • Fix: pass new parameter by @anyangml in https://github.com/deepmodeling/LAMBench/pull/270
  • Fix: reset calc to prevent caching by @anyangml in https://github.com/deepmodeling/LAMBench/pull/272
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/deepmodeling/LAMBench/pull/275
  • Automated PR: Update JSON file by @github-actions in https://github.com/deepmodeling/LAMBench/pull/267
  • Fix: sync activation func for property fine-tuning by @anyangml in https://github.com/deepmodeling/LAMBench/pull/276
  • Feat: add DPA-v3.1-3M by @anyangml in https://github.com/deepmodeling/LAMBench/pull/277
  • Fix: update image version by @anyangml in https://github.com/deepmodeling/LAMBench/pull/279
  • Automated PR: Update JSON file by @github-actions in https://github.com/deepmodeling/LAMBench/pull/282

New Contributors

  • @pre-commit-ci made their first contribution in https://github.com/deepmodeling/LAMBench/pull/261

Full Changelog: https://github.com/deepmodeling/LAMBench/compare/0.1.0...0.2.0

- Python
Published by anyangml 11 months ago

lambench - v0.1.0: Initial release of LAMBench

- Python
Published by caic99 11 months ago