Ecosyste.ms: Issues

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

GitHub / uf3/uf3 issues and pull requests

#118 - Separate leading and trailing trims for 2 and 3 body

Pull Request - State: open - Opened by sunghjung3 25 days ago - 1 comment

#117 - Skip ghost atoms with no real neighbors in force featurization

Pull Request - State: open - Opened by sunghjung3 30 days ago - 5 comments

#116 - Cutoff fix

Pull Request - State: open - Opened by sunghjung3 about 1 month ago

#115 - initial implementation of saving gram and subsequent training

Pull Request - State: open - Opened by michaelmacisaac about 2 months ago - 6 comments

#114 - Fixed the doi link readme.rst

Pull Request - State: closed - Opened by monk-04 2 months ago - 1 comment

#113 - UF3 Lammps code update, script fix and documentation update

Pull Request - State: open - Opened by monk-04 3 months ago

#112 - Update readme.rst

Pull Request - State: closed - Opened by monk-04 3 months ago

#111 - fixes uf3/uf3#108

Pull Request - State: closed - Opened by monk-04 3 months ago - 2 comments

#110 - improve compatibility of UFCalculator with ASE

Pull Request - State: closed - Opened by sunghjung3 5 months ago - 7 comments

#109 - Computation terminated due to insufficient memory

Issue - State: closed - Opened by gswylq 5 months ago - 6 comments

#108 - Improper checking of cutoff conditions in LAMMPS interface

Issue - State: closed - Opened by sxie22 7 months ago - 2 comments
Labels: bug

#107 - Add regularizers to model.json file

Pull Request - State: open - Opened by samdong2101 7 months ago
Labels: enhancement

#106 - Regularizers in json

Pull Request - State: closed - Opened by samdong2101 7 months ago - 1 comment

#105 - Updates to Lammps implementation

Pull Request - State: closed - Opened by monk-04 7 months ago
Labels: enhancement

#104 - Write hyperparameters to json file

Issue - State: open - Opened by samdong2101 7 months ago - 3 comments
Labels: enhancement

#103 - Fixing incompatibility issue with LAMMPS-2Aug2023

Pull Request - State: closed - Opened by monk-04 7 months ago - 4 comments

#102 - LAMMPS Incompatabilty (MARCH 2023)

Issue - State: closed - Opened by JasonGibsonUfl 8 months ago - 2 comments
Labels: bug

#101 - New LAMMPS input format produces incorrect file readings

Issue - State: closed - Opened by henk789 8 months ago - 11 comments
Labels: bug

#100 - Uf3mag

Pull Request - State: closed - Opened by Meow7Meow7 8 months ago - 1 comment

#99 - Uf3mag

Pull Request - State: closed - Opened by monk-04 8 months ago

#98 - Update reference to first UF3 paper (npj computational materials).

Issue - State: open - Opened by sxie22 8 months ago - 2 comments
Labels: documentation

#97 - Update setup.py

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

#96 - Lammps UF3 bug fix

Pull Request - State: closed - Opened by monk-04 8 months ago
Labels: enhancement

#95 - Regulariztion bugfix

Pull Request - State: closed - Opened by sunghjung3 9 months ago - 3 comments

#94 - Singlepoint training

Pull Request - State: closed - Opened by sunghjung3 9 months ago

#93 - fix loss function weights and regularizer bug (redo)

Pull Request - State: closed - Opened by sunghjung3 9 months ago - 3 comments

#92 - Revert "fix loss function weights and regularizer bug"

Pull Request - State: closed - Opened by sxie22 9 months ago - 4 comments

#91 - Merging master to dev

Pull Request - State: closed - Opened by monk-04 9 months ago

#90 - Added uniform/non-unifrom feature to UF3 LAMMPS

Pull Request - State: closed - Opened by monk-04 9 months ago - 4 comments
Labels: enhancement

#88 - Update uf3_pair_bspline.cpp

Pull Request - State: closed - Opened by monk-04 9 months ago - 1 comment

#87 - No return statement for memory_usage() of uf3_pair_bspline.cpp

Issue - State: closed - Opened by monk-04 9 months ago - 1 comment

#86 - Added drop_columns feature; usefull for optimizing cutoffs

Pull Request - State: closed - Opened by monk-04 9 months ago - 6 comments
Labels: enhancement

#85 - fix loss function weights and regularizer bug

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 2 comments

#84 - Merge element_ordering to `develop`

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#83 - Merge Symmetry_updates to `develop`

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 3 comments

#82 - Merge singlepoint_training into master

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 1 comment

#81 - Merge code_documentation branch to master

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#80 - Predictable element and interaction tuple ordering (part 2)

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#79 - Code changes in LAMMPS implementation to fix the 3B symmetry

Pull Request - State: closed - Opened by monk-04 10 months ago - 1 comment

#78 - BSplineBasis r_cut fix

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#76 - Minor documentation fix

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#75 - Fix to elusive bug in singlepoint training.

Pull Request - State: closed - Opened by sunghjung3 10 months ago

#74 - Predictable element and interaction tuple ordering (part 1)

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 1 comment

#72 - Doc fixes

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 2 comments

#71 - Update singlepoint_training from master

Pull Request - State: closed - Opened by monk-04 10 months ago

#70 - Update element_ordering from master

Pull Request - State: closed - Opened by monk-04 10 months ago

#68 - Symmetry updates

Pull Request - State: closed - Opened by monk-04 10 months ago - 3 comments

#67 - Added unit test to check the representation

Pull Request - State: closed - Opened by monk-04 10 months ago - 1 comment
Labels: enhancement

#66 - Symmetry updates

Pull Request - State: closed - Opened by JasonGibsonUfl 10 months ago - 4 comments

#65 - Doc fixes

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 1 comment
Labels: documentation

#64 - Symmetry updates

Pull Request - State: closed - Opened by monk-04 10 months ago

#62 - add unit test for when binary system contains equal electronegativity

Pull Request - State: closed - Opened by JasonGibsonUfl 10 months ago - 4 comments

#61 - generate_triplets bug fix

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 8 comments
Labels: bug

#60 - symmetry bug fix

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 9 comments
Labels: bug

#59 - Triangle bugfix

Pull Request - State: closed - Opened by sunghjung3 10 months ago - 1 comment

#58 - Update README.rst

Pull Request - State: closed - Opened by monk-04 11 months ago

#57 - Update README.rst

Pull Request - State: closed - Opened by monk-04 11 months ago

#56 - Uf3 lammps cpu

Pull Request - State: closed - Opened by monk-04 11 months ago - 1 comment
Labels: enhancement

#55 - Update tests.yml

Pull Request - State: closed - Opened by sxie22 11 months ago

#54 - Update tests.yml

Pull Request - State: closed - Opened by sxie22 11 months ago

#53 - Small Bugs in export_tabulated_potential

Issue - State: open - Opened by pmrv 12 months ago

#52 - Incorrect energy_weight and regularizer defination

Issue - State: closed - Opened by monk-04 12 months ago - 4 comments
Labels: bug

#51 - How to tabulate three body contributions?

Issue - State: closed - Opened by pmrv 12 months ago - 2 comments

#50 - Update Python versions in testing workflow

Issue - State: open - Opened by sxie22 almost 1 year ago

#49 - Update scikit-learn dependency

Pull Request - State: closed - Opened by pmrv almost 1 year ago

#48 - Radial Cutoff (outer hyperparameter) Optimization

Pull Request - State: closed - Opened by monk-04 about 1 year ago - 2 comments
Labels: enhancement

#47 - Google Colab for Tungsten Demo

Issue - State: closed - Opened by rhennig about 1 year ago - 1 comment

#46 - Trajectory file cannot be written with UFCalculator

Issue - State: open - Opened by sunghjung3 about 1 year ago

#44 - Update UFCalculator class

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

#43 - default regularization parameters in the documentation

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

#42 - Inner hyperparameter optimization

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

#41 - sample_weights has nonlinear effect on the fit

Issue - State: open - Opened by sxie22 over 1 year ago

#40 - Bump setup.py version

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#39 - Fix MANIFEST.in typo

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#38 - Prepeare first PyPi release

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#37 - Add improved slice visualization for three-body visualization and not…

Pull Request - State: closed - Opened by sxie22 almost 2 years ago

#36 - [WIP] Command line interface

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#35 - UF3 PyPi Setup

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#34 - Bump package version

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#33 - Gather changes for v0.3.0 release

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#32 - Rename 3B compress loading parameter

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#31 - Fix multi-component pair and triplet building

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#30 - Multicomponent three-body contributions wrong with PBC

Issue - State: closed - Opened by henk789 almost 2 years ago - 1 comment

#29 - Apply fixed flat_weights when loading coefficients

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#28 - Model coefficients after loading models incorrect

Issue - State: closed - Opened by henk789 almost 2 years ago - 1 comment

#27 - Sort pair hashes by electronegativity

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#25 - Correct element sorting method

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#24 - uf3 with VASP

Issue - State: closed - Opened by yw-fang almost 2 years ago - 6 comments

#22 - Dev

Pull Request - State: closed - Opened by sxie22 almost 2 years ago

#21 - Consistent naming for saving and loading methods

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#20 - Fix model loading types

Pull Request - State: closed - Opened by henk789 almost 2 years ago

#19 - [Dev] Bug: Model loading assumes wrong types

Issue - State: closed - Opened by henk789 almost 2 years ago

#18 - Increase accuracy of json models to 17 digits

Pull Request - State: closed - Opened by henk789 almost 2 years ago