lanl hippynn issues - Githubissues

lanl / hippynn

python library for atomistic machine learning

https://lanl.github.io/hippynn/

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Update Optimizer

#82 amateurcat opened 3 days ago
0
minor changes to MD code & its documentation

#81 shinkle-lanl closed 1 week ago
0
fix imports issue causing error when building docs

#80 shinkle-lanl closed 1 week ago
0
update docstring format in molecular_dynamics/md.py for compatibility with sphinx

#79 shinkle-lanl closed 1 week ago
0
06102024 add optimizer/ with batch FIRE algorithm implemented with py…

#78 amateurcat closed 3 weeks ago
1
add documentation for new md code

#77 shinkle-lanl closed 3 weeks ago
0
add documentation for new md code

#76 shinkle-lanl closed 3 weeks ago
0
update documentation

#75 shinkle-lanl closed 3 weeks ago
0
Add unit flexibility when building lammps interface

#74 lubbersnick opened 3 weeks ago
0
fix coordinate wrapping issue

#73 shinkle-lanl closed 3 weeks ago
0
example of charge modeling

#72 mofeilu opened 1 month ago
1
Add custom MD driver and improve pairfinder memory performance

#71 shinkle-lanl closed 3 weeks ago
2
Added write_h5 function

#70 bnebgen-LANL closed 2 months ago
0
add functionality for writing ANI h5 files

#69 lubbersnick closed 2 months ago
2
Ensemble creation feature

#68 lubbersnick closed 2 months ago
0
Depreciation warning for argument on PyTorch ReduceLROnPlateau function

#67 shinkle-lanl opened 2 months ago
0
energy initialization

#66 shinkle-lanl closed 2 months ago
0
remove need for backwards compatibility operation in feature nodes

#65 lubbersnick closed 2 months ago
0
Deploy versioneer 0.29

#64 lubbersnick closed 2 months ago
1
add weights for loss functions

#63 lubbersnick closed 2 months ago
0
add features and example for using them

#62 lubbersnick closed 2 months ago
0
Installation issues for python version 3.12

#61 sakibmatin closed 2 months ago
2
Possible fix to hippynn via mliap interface CPU failure

#60 Montana opened 4 months ago
0
Updated Cusp Regularization

#59 sakibmatin closed 2 months ago
6
Add timeplot scaling setting

#58 shinkle-lanl closed 5 months ago
1
Update version in docs

#57 shinkle-lanl closed 5 months ago
0
For updating to python 3.9

#56 lubbersnick closed 5 months ago
2
Update minimum python version to 3.9

#55 lubbersnick closed 5 months ago
3
Using hippynn via mliap interface on CPU causes it to fail

#54 wusatosi opened 5 months ago
5
Add MultiGradient node and implement minor improvements and bug fixes for KDTree and Memory nodes

#53 shinkle-lanl closed 5 months ago
1
Fix vecmag class from earlier modification

#52 bnebgen-LANL closed 5 months ago
0
Added feature for saving checkpoint every certain epochs

#51 peterli3819 closed 6 months ago
1
Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs

#50 shinkle-lanl closed 6 months ago
3
Allow ASE dbs with not all same entries.

#49 mgt16-LANL closed 6 months ago
1
Lammps null fix

#48 bnebgen-LANL closed 8 months ago
1
add example for finding close contacts

#47 lubbersnick closed 8 months ago
0
convert fitting of e0 to take place in float64

#46 lubbersnick closed 8 months ago
0
Fix numerical stability of e0 determination.

#45 lubbersnick closed 8 months ago
0
Interface fix

#44 bnebgen-LANL closed 8 months ago
1
Example needed for finding close contacts in datasets

#43 lubbersnick closed 8 months ago
1
Nodes, docs, and an example for excited states

#42 tautomer closed 7 months ago
7
Request for group weights

#41 rohskopf closed 2 months ago
0
add example of how to use pair finding in isolation

#40 lubbersnick closed 8 months ago
0
Allow variable stepping APIs for different optimizers

#39 lubbersnick closed 8 months ago
0
mliap interface works with hipnn-coulomb architecture

#38 sakibmatin closed 11 months ago
4
Variable inner loops for different optimizers

#37 lubbersnick closed 8 months ago
0
Easy training restarts

#36 lubbersnick opened 11 months ago
0
add NotImplementedError for set_e0_values when using custom InputNodes

#35 shinkle-lanl closed 11 months ago
0
Switch git clone url from ssh to https in docs

#34 tautomer closed 11 months ago
0
Generalize ASE DB import.

#33 mgt16-LANL closed 11 months ago
8