Ecosyste.ms: Issues

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GitHub / lanl/hippynn issues and pull requests

#99 - Add pytorch lightning trainer

Pull Request - State: closed - Opened by lubbersnick 24 days ago

#98 - Add coarse-graining example

Pull Request - State: open - Opened by shinkle-lanl 27 days ago - 3 comments

#97 - change setup to include pyproject.toml file

Pull Request - State: open - Opened by shinkle-lanl 27 days ago - 1 comment

#93 - Check cuda device capability for triton kernel initialization.

Pull Request - State: closed - Opened by sakibmatin about 1 month ago - 1 comment

#92 - Improve speed of bond order regression

Pull Request - State: closed - Opened by lubbersnick about 1 month ago

#91 - update MLIAP to better find unavailable devices.

Pull Request - State: closed - Opened by lubbersnick about 1 month ago

#90 - Add units to lammps interface and fix kokkos+cpu bug.

Pull Request - State: closed - Opened by lubbersnick about 2 months ago

#89 - add hippynn/InferenceTools.py

Pull Request - State: open - Opened by amateurcat about 2 months ago

#88 - Collate functions for automatically finding/build node information.

Issue - State: open - Opened by lubbersnick about 2 months ago
Labels: enhancement

#87 - Fix bug with custom kernels not working on non-default device.

Pull Request - State: closed - Opened by lubbersnick about 2 months ago

#86 - Add database features

Pull Request - State: closed - Opened by lubbersnick about 2 months ago - 1 comment

#85 - Added variable to limit pytorch memory in lammps interface

Pull Request - State: closed - Opened by bnebgen-LANL 2 months ago - 1 comment

#84 - [WIP] Add custom triton kernels

Pull Request - State: closed - Opened by cagrikymk 2 months ago - 23 comments

#83 - Enabled removing leading comments from json DB

Pull Request - State: closed - Opened by bnebgen-LANL 3 months ago - 1 comment

#82 - Update Optimizer

Pull Request - State: closed - Opened by amateurcat 3 months ago - 2 comments

#81 - minor changes to MD code & its documentation

Pull Request - State: closed - Opened by shinkle-lanl 3 months ago

#80 - fix imports issue causing error when building docs

Pull Request - State: closed - Opened by shinkle-lanl 3 months ago

#78 - 06102024 add optimizer/ with batch FIRE algorithm implemented with py…

Pull Request - State: closed - Opened by amateurcat 4 months ago - 1 comment

#77 - add documentation for new md code

Pull Request - State: closed - Opened by shinkle-lanl 4 months ago

#76 - add documentation for new md code

Pull Request - State: closed - Opened by shinkle-lanl 4 months ago

#75 - update documentation

Pull Request - State: closed - Opened by shinkle-lanl 4 months ago

#74 - Add unit flexibility when building lammps interface

Issue - State: closed - Opened by lubbersnick 4 months ago - 1 comment

#73 - fix coordinate wrapping issue

Pull Request - State: closed - Opened by shinkle-lanl 4 months ago

#72 - example of charge modeling

Issue - State: open - Opened by mofeilu 4 months ago - 1 comment

#71 - Add custom MD driver and improve pairfinder memory performance

Pull Request - State: closed - Opened by shinkle-lanl 5 months ago - 2 comments

#70 - Added write_h5 function

Pull Request - State: closed - Opened by bnebgen-LANL 5 months ago

#69 - add functionality for writing ANI h5 files

Issue - State: closed - Opened by lubbersnick 5 months ago - 2 comments
Labels: enhancement

#68 - Ensemble creation feature

Pull Request - State: closed - Opened by lubbersnick 6 months ago

#66 - energy initialization

Pull Request - State: closed - Opened by EShinkle1 6 months ago

#64 - Deploy versioneer 0.29

Pull Request - State: closed - Opened by lubbersnick 6 months ago - 1 comment

#63 - add weights for loss functions

Pull Request - State: closed - Opened by lubbersnick 6 months ago

#62 - add features and example for using them

Pull Request - State: closed - Opened by lubbersnick 6 months ago

#61 - Installation issues for python version 3.12

Issue - State: closed - Opened by sakibmatin 6 months ago - 2 comments

#60 - Possible fix to hippynn via mliap interface CPU failure

Issue - State: closed - Opened by Montana 8 months ago - 1 comment

#59 - Updated Cusp Regularization

Pull Request - State: closed - Opened by sakibmatin 8 months ago - 6 comments

#58 - Add timeplot scaling setting

Pull Request - State: closed - Opened by EShinkle1 8 months ago - 1 comment

#57 - Update version in docs

Pull Request - State: closed - Opened by EShinkle1 8 months ago

#56 - For updating to python 3.9

Pull Request - State: closed - Opened by lubbersnick 9 months ago - 2 comments

#55 - Update minimum python version to 3.9

Issue - State: closed - Opened by lubbersnick 9 months ago - 3 comments

#54 - Using hippynn via mliap interface on CPU causes it to fail

Issue - State: closed - Opened by wusatosi 9 months ago - 6 comments

#52 - Fix vecmag class from earlier modification

Pull Request - State: closed - Opened by bnebgen-LANL 9 months ago

#51 - Added feature for saving checkpoint every certain epochs

Pull Request - State: closed - Opened by peterli3819 10 months ago - 1 comment

#50 - Add fuzzy histogram, pair-finder memory, and KD Tree pair-finder nodes; fix bugs

Pull Request - State: closed - Opened by EShinkle1 10 months ago - 3 comments

#49 - Allow ASE dbs with not all same entries.

Pull Request - State: closed - Opened by mgt16-LANL 10 months ago - 1 comment

#48 - Lammps null fix

Pull Request - State: closed - Opened by bnebgen-LANL 11 months ago - 1 comment

#47 - add example for finding close contacts

Pull Request - State: closed - Opened by lubbersnick 11 months ago

#46 - convert fitting of e0 to take place in float64

Pull Request - State: closed - Opened by lubbersnick 11 months ago

#45 - Fix numerical stability of e0 determination.

Issue - State: closed - Opened by lubbersnick 12 months ago

#44 - Interface fix

Pull Request - State: closed - Opened by bnebgen-LANL 12 months ago - 1 comment

#43 - Example needed for finding close contacts in datasets

Issue - State: closed - Opened by lubbersnick 12 months ago - 1 comment

#42 - Nodes, docs, and an example for excited states

Pull Request - State: closed - Opened by tautomer about 1 year ago - 7 comments

#41 - Request for group weights

Issue - State: closed - Opened by rohskopf about 1 year ago

#40 - add example of how to use pair finding in isolation

Pull Request - State: closed - Opened by lubbersnick about 1 year ago

#39 - Allow variable stepping APIs for different optimizers

Pull Request - State: closed - Opened by lubbersnick about 1 year ago

#38 - mliap interface works with hipnn-coulomb architecture

Pull Request - State: closed - Opened by sakibmatin about 1 year ago - 4 comments

#37 - Variable inner loops for different optimizers

Issue - State: closed - Opened by lubbersnick about 1 year ago
Labels: enhancement

#36 - Easy training restarts

Issue - State: open - Opened by lubbersnick about 1 year ago - 1 comment
Labels: enhancement

#35 - add NotImplementedError for set_e0_values when using custom InputNodes

Pull Request - State: closed - Opened by EShinkle1 about 1 year ago

#34 - Switch git clone url from ssh to https in docs

Pull Request - State: closed - Opened by tautomer about 1 year ago

#33 - Generalize ASE DB import.

Pull Request - State: closed - Opened by mgt16-LANL over 1 year ago - 8 comments

#32 - unnecessary index type constraint for vectors (#31)

Pull Request - State: closed - Opened by lubbersnick over 1 year ago

#31 - unnecessary index type constraint for vectors

Pull Request - State: closed - Opened by lubbersnick over 1 year ago

#30 - Added database options to remove outlier data

Pull Request - State: closed - Opened by bnebgen-LANL over 1 year ago

#29 - Adjustments to ase_interface:

Pull Request - State: closed - Opened by bnebgen-LANL over 1 year ago

#28 - Fix a bug in setting up custom kernels

Pull Request - State: closed - Opened by tautomer over 1 year ago

#27 - Initial version of lammps interface compatible with kokkos

Pull Request - State: closed - Opened by lubbersnick over 1 year ago

#26 - Filters for Pair Indexers

Pull Request - State: closed - Opened by sakibmatin over 1 year ago - 1 comment

#25 - CombineScreenings Module

Pull Request - State: closed - Opened by sakibmatin almost 2 years ago

#24 - Add versioneer to get version from git tags

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago - 2 comments

#23 - Merge 0.0.1 from development back to main

Pull Request - State: closed - Opened by lubbersnick almost 2 years ago

#22 - Fix email address to work with pypi

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago

#21 - [WIP] Fix restart & multi-target dipole

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 3 comments

#20 - Bens bugfix

Pull Request - State: closed - Opened by bnebgen-LANL almost 2 years ago

#19 - Bens bugfix

Pull Request - State: closed - Opened by bnebgen-LANL almost 2 years ago

#18 - Fix settings and low distance warning

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 1 comment

#17 - Auto build docs via Actions

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 4 comments

#16 - 'Glue-on' Method for damping Coulomb Interactions Locally.

Pull Request - State: closed - Opened by sakibmatin almost 2 years ago - 4 comments

#15 - Fix a optimizer device problem

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 2 comments

#14 - Proper device handling for restart

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 9 comments

#13 - Transparent plot, doc update, and some misc updates

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 1 comment

#12 - Fix a problem with torch RNG when restarting

Pull Request - State: closed - Opened by tautomer almost 2 years ago - 11 comments

#11 - Update calculator.py

Pull Request - State: closed - Opened by bnebgen-LANL about 2 years ago

#10 - LAMMPS ML-IAP Interface

Pull Request - State: closed - Opened by Boogie3D about 2 years ago - 4 comments

#9 - Environment variable HIPPYNN_PROGRESS not handled correctly

Pull Request - State: closed - Opened by tautomer about 2 years ago

#8 - Allow HIPNN to work with ASE Mixing Calculators

Pull Request - State: closed - Opened by MChigaev over 2 years ago

#7 - Fixed missing parenthesis.

Pull Request - State: closed - Opened by sakibmatin over 2 years ago

#6 - Change model.pkl to model.pt, as models now save as .pt

Pull Request - State: closed - Opened by MChigaev over 2 years ago

#4 - Add ase database parser.

Pull Request - State: closed - Opened by mgt16 over 2 years ago - 2 comments

#3 - ASE calculator fix

Pull Request - State: closed - Opened by jan-janssen over 2 years ago - 1 comment

#2 - Simplify the installation

Pull Request - State: closed - Opened by jan-janssen over 2 years ago - 1 comment

#1 - [Feature Request] Upload library to a package index

Issue - State: closed - Opened by SauravMaheshkar almost 3 years ago