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Merge pull request #74 from kzinovjev/devel Build and test #366: Commit c40d021 pushed by lohedges
5m 30s devel
devel
5m 30s
Avoid using clamp. Build and test #365: Commit 9c11282 pushed by lohedges
3m 9s feature_torchani_2.0
feature_torchani_2.0
3m 9s
Guard against NNPOps import failure. Build and test #364: Commit c2f23d3 pushed by lohedges
3m 21s feature_torchani_2.0
feature_torchani_2.0
3m 21s
Merge pull request #73 from chemle/backport_72 Build and test #363: Commit 6fe1e0b pushed by lohedges
5m 4s main
main
5m 4s
Merge pull request #72 from chemle/fix_calculator Build and test #362: Commit 7fff638 pushed by lohedges
13s devel
devel
13s
Cache MACE models to avoid download rate limit errors. Build and test #361: Commit 8a73e7d pushed by lohedges
5m 19s fix_calculator
fix_calculator
5m 19s
Fix bugs in calculator.py Build and test #360: Commit db97ca0 pushed by lohedges
4m 53s fix_calculator
fix_calculator
4m 53s
Merge pull request #71 from chemle/backport_70 Build and test #359: Commit f7fadc4 pushed by lohedges
5m 26s main
main
5m 26s
Merge pull request #70 from kzinovjev/devel Build and test #358: Commit b66239e pushed by lohedges
5m 4s devel
devel
5m 4s
Merge pull request #69 from chemle/devel Build and test #357: Commit 2d205d2 pushed by lohedges
11s main
main
11s
Synchronise with devel Build and test #356: Pull request #69 opened by lohedges
9s devel
devel
9s
Fix signature mismatch in sire callback Build and test #355: Pull request #68 opened by kzinovjev
4m 50s kzinovjev:callback-fix
kzinovjev:callback-fix
4m 50s
Merge pull request #67 from chemle/feature_cell Build and test #354: Commit 31f2b56 pushed by lohedges
11s devel
devel
11s
Correctly index cell vector for current batch item. Build and test #353: Commit 976c4f8 pushed by lohedges
3m 47s feature_cell
feature_cell
3m 47s
Use the cell kwarg if not None. Build and test #352: Commit 0bd145e pushed by lohedges
3m 51s feature_cell
feature_cell
3m 51s
Add SQM xfail. Build and test #351: Commit 8cc0075 pushed by lohedges
3m 52s feature_cell
feature_cell
3m 52s
Add support for passing cell kwarg to EMLE forward method. Build and test #350: Commit c7f4e3c pushed by lohedges
3m 40s feature_cell
feature_cell
3m 40s
Merge pull request #66 from JMorado/feature_train_alpha_atomic Build and test #349: Commit 0897d1f pushed by lohedges
3m 43s devel
devel
3m 43s
Merge pull request #64 from kzinovjev/emle-analyze-without-orca Build and test #348: Commit 45623d4 pushed by lohedges
4m 8s main
main
4m 8s
Implement analysis without ORCA tarball (only model predictions) Build and test #347: Pull request #64 opened by kzinovjev
3m 59s kzinovjev:emle-analyze-without-orca
kzinovjev:emle-analyze-without-orca
3m 59s
Merge pull request #62 from chemle/fix_61 Build and test #346: Commit 80486ac pushed by lohedges
4m 27s main
main
4m 27s
Fix issue #61 Build and test #345: Pull request #62 opened by lohedges
4m 14s fix_61
fix_61
4m 14s
Allow loading of MACE state dict with missing keys. [closes #61] Build and test #344: Commit 010a2ff pushed by lohedges
4m 24s fix_61
fix_61
4m 24s
Add model training with mini-batches Build and test #343: Pull request #59 synchronize by JMorado
4m 5s JMorado:feature_batching
JMorado:feature_batching
4m 5s
Add Lennard-Jones implementation and training of dispersion coefficients Build and test #342: Pull request #60 opened by JMorado
3m 47s JMorado:feature_lj
JMorado:feature_lj
3m 47s