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Pull requests list

'Glue-on' Method for damping Coulomb Interactions Locally.
#16 by sakibmatin was merged Nov 14, 2022 Loading…
4
Add ase database parser.
#4 by mgt16 was closed May 16, 2023 Loading…
2
Fix typo, modoel -> model, and change best_checkpoint.pkl to best_checkpoint.pt, as models and checkpoints save now as .pt
#5 by MChigaev was merged Jul 22, 2022 Loading…
2
Change model.pkl to model.pt, as models now save as .pt
#6 by MChigaev was merged Jul 22, 2022 Loading…
Fixed missing parenthesis.
#7 by sakibmatin was merged Jul 22, 2022 Loading…
Allow HIPNN to work with ASE Mixing Calculators
#8 by MChigaev was merged Jul 22, 2022 Loading…
Environment variable HIPPYNN_PROGRESS not handled correctly
#9 by tautomer was merged Jul 22, 2022 Loading…
LAMMPS ML-IAP Interface
#10 by Boogie3D was merged Sep 26, 2022 Loading…
4
Update calculator.py
#11 by bnebgen-LANL was merged Sep 14, 2022 Loading…
Fix a problem with torch RNG when restarting
#12 by tautomer was closed Oct 25, 2022 Loading…
11
Transparent plot, doc update, and some misc updates
#13 by tautomer was merged Oct 25, 2022 Loading…
1
Proper device handling for restart
#14 by tautomer was merged Nov 3, 2022 Loading…
9
Simplify the installation
#2 by jan-janssen was closed Aug 13, 2022 Loading…
2
Fix a optimizer device problem
#15 by tautomer was closed Nov 1, 2022 Loading…
2
Auto build docs via Actions
#17 by tautomer was merged Dec 7, 2022 Loading…
4
Fix settings and low distance warning
#18 by tautomer was merged Nov 14, 2022 Loading…
1
Bens bugfix
#19 by bnebgen-LANL was closed Nov 8, 2022 Loading…
Bens bugfix
#20 by bnebgen-LANL was merged Nov 30, 2022 Loading…
[WIP] Fix restart & multi-target dipole
#21 by tautomer was merged Nov 30, 2022 Loading…
3
Fix email address to work with pypi
#22 by jan-janssen was merged Dec 7, 2022 Loading…
Merge 0.0.1 from development back to main
#23 by lubbersnick was merged Dec 7, 2022 Loading…
Add versioneer to get version from git tags
#24 by jan-janssen was merged Mar 30, 2023 Loading…
2
CombineScreenings Module
#25 by sakibmatin was merged Jan 26, 2023 Loading…
Filters for Pair Indexers
#26 by sakibmatin was merged Mar 30, 2023 Loading…
8
minor changes to MD code & its documentation
#81 by shinkle-lanl was merged Jun 24, 2024 Loading…
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