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Pull requests list

Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes
#53 by shinkle-lanl was merged Jan 16, 2024 Loading…
1
convert fitting of e0 to take place in float64
#46 by lubbersnick was merged Oct 23, 2023 Loading…
Allow variable stepping APIs for different optimizers
#39 by lubbersnick was merged Oct 23, 2023 Loading…
add example of how to use pair finding in isolation
#40 by lubbersnick was merged Oct 23, 2023 Loading…
add example for finding close contacts
#47 by lubbersnick was merged Oct 23, 2023 Loading…
Interface fix
#44 by bnebgen-LANL was merged Oct 17, 2023 Loading…
1
Adjustments to ase_interface:
#29 by bnebgen-LANL was merged Mar 30, 2023 Loading…
Lammps null fix
#48 by bnebgen-LANL was merged Oct 27, 2023 Loading…
1
Simplify the installation
#2 by jan-janssen was closed Aug 13, 2022 Loading…
2
ASE calculator fix
#3 by jan-janssen was closed Mar 16, 2022 Loading…
1
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…
Environment variable HIPPYNN_PROGRESS not handled correctly
#9 by tautomer was merged Jul 22, 2022 Loading…
Allow HIPNN to work with ASE Mixing Calculators
#8 by MChigaev was merged Jul 22, 2022 Loading…
Fixed missing parenthesis.
#7 by sakibmatin 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 optimizer device problem
#15 by tautomer was closed Nov 1, 2022 Loading…
2
'Glue-on' Method for damping Coulomb Interactions Locally.
#16 by sakibmatin was merged Nov 14, 2022 Loading…
4
Fix a problem with torch RNG when restarting
#12 by tautomer was closed Oct 25, 2022 Loading…
11
Proper device handling for restart
#14 by tautomer was merged Nov 3, 2022 Loading…
9
Transparent plot, doc update, and some misc updates
#13 by tautomer was merged Oct 25, 2022 Loading…
1
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
ProTip! Updated in the last three days: updated:>2024-07-04.