Ecosyste.ms: Issues

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GitHub / lanl/hippynn issues and pull requests

#126 - KDTree pairs silently errors

Issue - State: open - Opened by lubbersnick 9 days ago

#125 - Kernel init graceful failure

Pull Request - State: open - Opened by miketynes 18 days ago

#123 - Add atomization-consistent training

Pull Request - State: closed - Opened by lubbersnick 26 days ago - 2 comments

#122 - torch load weights_only

Issue - State: open - Opened by bnebgen-LANL 3 months ago

#121 - testing with extranious data splits

Issue - State: open - Opened by bnebgen-LANL 3 months ago

#120 - fix error handling for custom kernel benchmarking

Pull Request - State: closed - Opened by lubbersnick 3 months ago

#119 - improve ensembling robustness and documentation

Pull Request - State: closed - Opened by lubbersnick 3 months ago

#118 - Add error for missing data to examples

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

#117 - Fix some issues with the speed tests in custom kernels

Pull Request - State: closed - Opened by lubbersnick 3 months ago

#116 - add missing import

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

#115 - change method of custom MD driver for handling units

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

#114 - update unit handling in custom MD code

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

#114 - update unit handling in custom MD code

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

#113 - Add listing of example scripts

Issue - State: open - Opened by lubbersnick 3 months ago

#113 - Add listing of example scripts

Issue - State: open - Opened by lubbersnick 3 months ago

#111 - Fix singlet_triplet_model.py example

Issue - State: open - Opened by shinkle-lanl 4 months ago

#111 - Fix singlet_triplet_model.py example

Issue - State: open - Opened by shinkle-lanl 4 months ago

#110 - fix StressForceNode

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

#109 - fix bug with saving batched MD results

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

#108 - new example

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

#108 - new example

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

#107 - Custom kernel improvements

Pull Request - State: closed - Opened by lubbersnick 4 months ago - 2 comments

#107 - Custom kernel improvements

Pull Request - State: closed - Opened by lubbersnick 4 months ago - 2 comments

#106 - Fix documentation workflow

Pull Request - State: closed - Opened by lubbersnick 4 months ago

#106 - Fix documentation workflow

Pull Request - State: closed - Opened by lubbersnick 4 months ago

#105 - Many improvements to documentation, some workflow improvements

Pull Request - State: closed - Opened by lubbersnick 4 months ago

#105 - Many improvements to documentation, some workflow improvements

Pull Request - State: closed - Opened by lubbersnick 4 months ago

#104 - Add tracking of unwrapped coordinates to MD driver

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

#104 - Add tracking of unwrapped coordinates to MD driver

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

#103 - Add the documentation and examples for hyperparameter tuning

Pull Request - State: closed - Opened by tautomer 5 months ago - 7 comments
Labels: documentation, enhancement

#103 - Add the documentation and examples for hyperparameter tuning

Pull Request - State: closed - Opened by tautomer 5 months ago - 7 comments
Labels: documentation, enhancement

#102 - Check cuda - torch.cuda.get_device_capability

Pull Request - State: closed - Opened by mgt16-LANL 5 months ago - 6 comments

#102 - Check cuda - torch.cuda.get_device_capability

Pull Request - State: closed - Opened by mgt16-LANL 5 months ago - 6 comments

#101 - Update docs and changelog

Pull Request - State: closed - Opened by tautomer 5 months ago - 1 comment

#101 - Update docs and changelog

Pull Request - State: closed - Opened by tautomer 5 months ago - 1 comment

#99 - Add pytorch lightning trainer

Pull Request - State: closed - Opened by lubbersnick 5 months ago

#98 - Add coarse-graining example

Pull Request - State: closed - Opened by shinkle-lanl 5 months ago - 4 comments

#97 - change setup to include pyproject.toml file

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

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

Pull Request - State: closed - Opened by sakibmatin 5 months ago - 1 comment

#92 - Improve speed of bond order regression

Pull Request - State: closed - Opened by lubbersnick 5 months ago

#91 - update MLIAP to better find unavailable devices.

Pull Request - State: closed - Opened by lubbersnick 5 months ago

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

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

#89 - add hippynn/InferenceTools.py

Pull Request - State: open - Opened by amateurcat 6 months ago

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

Issue - State: open - Opened by lubbersnick 6 months ago
Labels: enhancement

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

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

#86 - Add database features

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

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

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

#84 - [WIP] Add custom triton kernels

Pull Request - State: closed - Opened by cagrikymk 6 months ago - 23 comments

#83 - Enabled removing leading comments from json DB

Pull Request - State: closed - Opened by bnebgen-LANL 7 months ago - 1 comment

#82 - Update Optimizer

Pull Request - State: closed - Opened by amateurcat 7 months ago - 2 comments

#81 - minor changes to MD code & its documentation

Pull Request - State: closed - Opened by shinkle-lanl 7 months ago

#80 - fix imports issue causing error when building docs

Pull Request - State: closed - Opened by shinkle-lanl 7 months ago

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

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

#77 - add documentation for new md code

Pull Request - State: closed - Opened by shinkle-lanl 8 months ago

#76 - add documentation for new md code

Pull Request - State: closed - Opened by shinkle-lanl 8 months ago

#75 - update documentation

Pull Request - State: closed - Opened by shinkle-lanl 8 months ago

#74 - Add unit flexibility when building lammps interface

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

#73 - fix coordinate wrapping issue

Pull Request - State: closed - Opened by shinkle-lanl 8 months ago

#72 - example of charge modeling

Issue - State: open - Opened by mofeilu 8 months ago - 1 comment

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

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

#70 - Added write_h5 function

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

#69 - add functionality for writing ANI h5 files

Issue - State: closed - Opened by lubbersnick 9 months ago - 2 comments
Labels: enhancement

#68 - Ensemble creation feature

Pull Request - State: closed - Opened by lubbersnick 10 months ago

#67 - Depreciation warning for argument on PyTorch ReduceLROnPlateau function

Issue - State: closed - Opened by shinkle-lanl 10 months ago - 1 comment

#66 - energy initialization

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

#64 - Deploy versioneer 0.29

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

#63 - add weights for loss functions

Pull Request - State: closed - Opened by lubbersnick 10 months ago

#62 - add features and example for using them

Pull Request - State: closed - Opened by lubbersnick 10 months ago

#61 - Installation issues for python version 3.12

Issue - State: closed - Opened by sakibmatin 10 months ago - 2 comments

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

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

#59 - Updated Cusp Regularization

Pull Request - State: closed - Opened by sakibmatin almost 1 year ago - 6 comments

#58 - Add timeplot scaling setting

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

#57 - Update version in docs

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

#56 - For updating to python 3.9

Pull Request - State: closed - Opened by lubbersnick about 1 year ago - 2 comments

#55 - Update minimum python version to 3.9

Issue - State: closed - Opened by lubbersnick about 1 year ago - 3 comments

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

Issue - State: closed - Opened by wusatosi about 1 year ago - 6 comments

#52 - Fix vecmag class from earlier modification

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

#51 - Added feature for saving checkpoint every certain epochs

Pull Request - State: closed - Opened by peterli3819 about 1 year 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 about 1 year ago - 3 comments

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

Pull Request - State: closed - Opened by mgt16-LANL about 1 year ago - 1 comment

#48 - Lammps null fix

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

#47 - add example for finding close contacts

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

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

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

#45 - Fix numerical stability of e0 determination.

Issue - State: closed - Opened by lubbersnick over 1 year ago

#44 - Interface fix

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

#43 - Example needed for finding close contacts in datasets

Issue - State: closed - Opened by lubbersnick over 1 year ago - 1 comment

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

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

#41 - Request for group weights

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

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

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