v0.3.1

What's Changed

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

Full Changelog: 0.3.0...0.3.1

0.3.0

What's Changed

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

Full Changelog: 0.2.1...0.3.0

v0.2.1

What's Changed

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

Full Changelog: 0.2.0...0.2.1

0.2.0

What's Changed

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

New Contributors

• @pre-commit-ci made their first contribution in #261

Full Changelog: 0.1.0...0.2.0

v0.1.0: Initial release of LAMBench

Update CITATION.cff (#257)