Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / usnistgov/alignn issues and pull requests

#166 - matplotlib agg fix.

Pull Request - State: open - Opened by knc6 5 months ago - 1 comment

#166 - matplotlib agg fix.

Pull Request - State: open - Opened by knc6 5 months ago - 1 comment

#165 - Add MPtraj mode.

Pull Request - State: closed - Opened by knc6 5 months ago - 1 comment

#164 - How to training the model with multiple CPUs?

Issue - State: open - Opened by LTJer 5 months ago - 1 comment

#164 - How to training the model with multiple CPUs?

Issue - State: open - Opened by LTJer 5 months ago - 1 comment

#163 - warning message

Issue - State: open - Opened by LTJer 5 months ago - 1 comment

#163 - warning message

Issue - State: open - Opened by LTJer 5 months ago - 1 comment

#161 - Develop

Pull Request - State: closed - Opened by knc6 6 months ago - 1 comment

#161 - Develop

Pull Request - State: closed - Opened by knc6 6 months ago - 1 comment

#156 - update train_on_folder package

Pull Request - State: open - Opened by Alice0416 7 months ago - 1 comment

#155 - Does ALIGNNTL works with ALIGNN 2024.2.4

Issue - State: open - Opened by antonf-ekb 8 months ago - 5 comments

#154 - Develop

Pull Request - State: closed - Opened by knc6 8 months ago - 1 comment

#153 - Ddp

Pull Request - State: closed - Opened by knc6 8 months ago - 1 comment

#152 - LMDB & DDP

Pull Request - State: closed - Opened by knc6 8 months ago - 1 comment

#151 - Ddp

Pull Request - State: closed - Opened by knc6 9 months ago - 1 comment

#151 - Ddp

Pull Request - State: closed - Opened by knc6 9 months ago - 1 comment

#149 - Develop

Pull Request - State: closed - Opened by knc6 9 months ago - 1 comment

#149 - Develop

Pull Request - State: closed - Opened by knc6 9 months ago - 1 comment

#148 - use_canonize for inference through pretrained.py

Issue - State: open - Opened by ironhammer269 10 months ago - 1 comment

#147 - Generate val_test results after training as well

Issue - State: open - Opened by knc6 10 months ago

#146 - Update README.md

Pull Request - State: closed - Opened by knc6 10 months ago - 1 comment

#145 - Develop

Pull Request - State: closed - Opened by knc6 10 months ago - 1 comment

#144 - Remove pytorch-ignite, train with alignn_atomwise model only.

Pull Request - State: closed - Opened by knc6 10 months ago - 1 comment

#143 - Remove pytorch-ignite, train with alignn_atomwise model only.

Pull Request - State: closed - Opened by knc6 10 months ago - 1 comment

#142 - Develop

Pull Request - State: closed - Opened by knc6 10 months ago - 1 comment

#141 - Make id_prop.json from vasprun.xml

Issue - State: open - Opened by knc6 10 months ago - 1 comment

#140 - Update phonon module.

Pull Request - State: closed - Opened by knc6 12 months ago

#139 - Use torch deterministic algorithm.

Pull Request - State: closed - Opened by knc6 12 months ago

#138 - Enforce seed.

Pull Request - State: closed - Opened by knc6 about 1 year ago - 1 comment

#137 - AttributeError: module 'dgl' has no attribute 'DGLGraph'

Issue - State: closed - Opened by Jia-12138 about 1 year ago - 2 comments

#136 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#135 - Features

Pull Request - State: closed - Opened by knc6 over 1 year ago

#134 - phonon spectra from ALIGNN force fields

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

#133 - Make conda-forge and environment.yml file for alignn

Issue - State: open - Opened by knc6 over 1 year ago

#132 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#131 - Sync

Pull Request - State: closed - Opened by knc6 over 1 year ago

#130 - Allowing training without test set

Pull Request - State: closed - Opened by pbenner over 1 year ago - 2 comments

#129 - Modified checkpoint handler to store best model

Pull Request - State: closed - Opened by pbenner over 1 year ago - 3 comments

#128 - Added command line option for setting the compute device

Pull Request - State: closed - Opened by pbenner over 1 year ago - 3 comments

#127 - Make ALIGNN save the best model during training

Issue - State: closed - Opened by knc6 over 1 year ago

#126 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#125 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#124 - atoms_to_graph only call from_dict if isinstance(atoms, dict)

Pull Request - State: closed - Opened by janosh over 1 year ago - 3 comments

#123 - modify ff.py file and add pre-trained folder.

Pull Request - State: open - Opened by dogs1231992 over 1 year ago - 3 comments

#122 - ValueError: Input data has zero size. Please provide non-empty data

Issue - State: closed - Opened by sadmanomee over 1 year ago - 2 comments

#121 - Graph construction for large-unit cell crystals (e.g., MOFs)

Issue - State: open - Opened by meiirbek-islamov over 1 year ago - 1 comment

#120 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#119 - update installation instructions

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

#118 - Python version>=3.9?

Issue - State: open - Opened by whyydsforever over 1 year ago - 7 comments

#117 - Update wt01 name.

Pull Request - State: closed - Opened by knc6 over 1 year ago

#115 - train_folder_ff does not utilize GPU

Issue - State: open - Opened by rashigeek over 1 year ago - 4 comments

#114 - compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al…

Pull Request - State: open - Opened by bdecost over 1 year ago - 1 comment

#113 - Are the forces from alignn conservative?

Issue - State: closed - Opened by CompRhys over 1 year ago - 3 comments

#112 - Add feature to save model with best validation loss

Issue - State: closed - Opened by knc6 over 1 year ago - 1 comment

#110 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#109 - Sync develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#108 - Fix alignnn typo in pre-trained figshare model keys

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

#107 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#106 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago

#105 - Add radius.

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#104 - Allowing training without test set

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

#103 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#102 - fix force reduction scheme for bond vector based autograd forces by c…

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

#101 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#100 - Add revised model.

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#99 - Fix atomwise default settings.

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#98 - FF training does not work with best_model.pt

Issue - State: closed - Opened by rashigeek over 1 year ago - 2 comments

#97 - Develop

Pull Request - State: closed - Opened by knc6 over 1 year ago - 1 comment

#96 - Bump pydantic from 1.8.1 to 1.8.2

Pull Request - State: open - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#95 - Develop

Pull Request - State: closed - Opened by knc6 almost 2 years ago - 1 comment

#94 - Develop

Pull Request - State: closed - Opened by knc6 almost 2 years ago - 1 comment

#93 - Out of Memory Bug

Issue - State: open - Opened by jiruijin almost 2 years ago - 14 comments

#92 - add predict.py script

Pull Request - State: open - Opened by msehabibur almost 2 years ago - 1 comment

#91 - Print train/val/test sets with labels

Pull Request - State: open - Opened by PanayotisManganaris almost 2 years ago - 5 comments

#90 - Running ALIGNN on Multi-GPUs

Issue - State: open - Opened by aydinmirac about 2 years ago - 16 comments

#89 - Update train.py

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

#88 - prediction_results_train_set.csv serialization bug

Issue - State: closed - Opened by bdecost about 2 years ago - 2 comments
Labels: bug

#87 - Add package_data in setup.py for loading config and model files.

Pull Request - State: closed - Opened by knc6 about 2 years ago

#86 - Add init in ff.

Pull Request - State: closed - Opened by knc6 about 2 years ago - 1 comment

#85 - Classification model prediction

Issue - State: open - Opened by knc6 about 2 years ago - 1 comment

#84 - Bump torch from 1.12.0 to 1.13.1

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#83 - Develop

Pull Request - State: closed - Opened by knc6 about 2 years ago

#82 - Quickfix early stopping

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

#81 - Small mistake in train script

Issue - State: closed - Opened by sasanamari about 2 years ago - 3 comments

#79 - CIF File non-iterable NoneType object Error

Issue - State: open - Opened by aydinmirac about 2 years ago - 5 comments

#78 - fix predictions write to file

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

#77 - Develop

Pull Request - State: closed - Opened by knc6 about 2 years ago - 1 comment

#76 - Develop

Pull Request - State: closed - Opened by knc6 about 2 years ago

#75 - Print predict fix

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

#74 - Develop

Pull Request - State: closed - Opened by knc6 about 2 years ago

#73 - Main in develop to get changes.

Pull Request - State: closed - Opened by knc6 about 2 years ago

#72 - Added num_classes as config variable for classification problems.

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

#71 - Version change.

Pull Request - State: closed - Opened by knc6 over 2 years ago - 1 comment

#70 - sync

Pull Request - State: closed - Opened by knc6 over 2 years ago

#69 - Added phonon DOS pretrained model

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