Ecosyste.ms: Issues

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GitHub / FitSNAP/FitSNAP issues and pull requests

#267 - distutils package is removed in python version 3.12

Issue - State: open - Opened by alphataubio about 2 months ago

#266 - FitSNAP-ReaxFF

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

#265 - documentation updates

Pull Request - State: open - Opened by alphataubio 2 months ago - 2 comments

#264 - adding MSD-Fe potential files

Pull Request - State: closed - Opened by snikolov3 3 months ago

#263 - Small fixes and updates

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

#262 - lammps Calculators Using Deprecated Methods

Issue - State: closed - Opened by imanderson588 5 months ago - 3 comments

#261 - Making xyz_scraper slightly more accommodating

Pull Request - State: open - Opened by ldwillia 5 months ago

#260 - With regard to energy_comparison.dat

Issue - State: open - Opened by haory-95 5 months ago - 5 comments

#259 - FitSNAP Documentation

Issue - State: open - Opened by hb20245 6 months ago

#258 - Collected FitSNAP small fixes and updates, Aug. 2024

Issue - State: open - Opened by megmcca 6 months ago - 2 comments

#257 - small update to mcmc solver output files

Pull Request - State: open - Opened by ldwillia 6 months ago - 6 comments

#256 - ACE documentation?

Issue - State: open - Opened by azizabogoda 6 months ago - 2 comments

#254 - Update ACE output for Numpy 2.0 compatibility with JSON serializer

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

#253 - updated MCMC solver to current solver template

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

#251 - Update scrape.py for deprecated random.shuffle args

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

#250 - 'GROUP' section in input file of FitSNAP

Issue - State: closed - Opened by 1997sankha about 1 year ago - 1 comment

#249 - MPI Communicators not released when FitSnap is destroyed

Issue - State: open - Opened by perez-danny about 1 year ago - 1 comment

#248 - Quick patch for PyTorch solver fix

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

#247 - quick fix for PyTorch fits

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

#246 - update install doc following lammps update

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

#245 - Parallel elastic testing

Pull Request - State: open - Opened by ldwillia over 1 year ago - 2 comments

#244 - Fix output bug in genetic_algorithm example

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

#243 - Adding in a prototype of elastic constant test to genetic algo script

Pull Request - State: open - Opened by ldwillia over 1 year ago - 2 comments

#242 - [Docs] Update link to Cusentino et. al.

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

#241 - Update script_optimize.py in genetic algo

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

#240 - How to fit a multi component SNAP potential using the Python interface?

Issue - State: closed - Opened by jan-janssen over 1 year ago - 4 comments

#239 - Minor I/O fixes and improvements

Pull Request - State: closed - Opened by megmcca over 1 year ago - 5 comments

#238 - update b basis to tabulated and ACE bzeroflag bugfix

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

#237 - Parallel genetic algorithm (with some other stuff)

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

#236 - Transpose trick example, add multinode capability

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

#235 - Collected changes

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

#234 - Minor bug fixes to GA

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

#233 - adding stress optimization and initial weight usage to genetic algo (WIP)

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

#232 - Functional code, ParallelTools small updates, and docs

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

#231 - Refactor genetic_algorithm example

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

#230 - Fix GASNAP with some examples.

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

#229 - Upgrade to Python 3.11

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

#228 - fix smartweights stress bug

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

#227 - small updates to tools, pace output

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

#226 - VASP scraper

Issue - State: open - Opened by rohskopf over 1 year ago
Labels: bug

#224 - Collected changes

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

#223 - fix group variable extract

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

#222 - Number of angular momenta in 4-body ACE coefficient

Issue - State: closed - Opened by IlgarBaghishov over 1 year ago - 5 comments
Labels: question

#221 - auto_fit_this.py in Ta_PACE examples are broken

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

#220 - Collected changes

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

#218 - Collected changes

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

#217 - Fix transpose trick example

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

#216 - added input file to settings dictionary tool

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

#215 - Minor changes

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

#214 - auto-update of dependent settings in library mode editing of config?

Issue - State: closed - Opened by ldwillia over 1 year ago - 5 comments

#213 - Refactor library API

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

#212 - MLIAP Unified Interface

Pull Request - State: open - Opened by rohskopf almost 2 years ago - 2 comments
Labels: enhancement

#211 - Preconditioners for scalapack

Issue - State: open - Opened by rohskopf almost 2 years ago
Labels: enhancement

#210 - Fix scalapack bugs

Pull Request - State: closed - Opened by rohskopf almost 2 years ago
Labels: bug-fix

#209 - Genetic algorithm optimizers

Pull Request - State: closed - Opened by jmgoff almost 2 years ago
Labels: enhancement

#208 - Allow non-jsons in training directories

Pull Request - State: closed - Opened by elsikorski almost 2 years ago - 1 comment
Labels: enhancement

#207 - Importance sampling for NN training

Pull Request - State: open - Opened by rohskopf almost 2 years ago
Labels: enhancement

#205 - Bring back scalapack

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

#204 - Fix ScaLAPACK solver

Issue - State: closed - Opened by rohskopf almost 2 years ago - 2 comments
Labels: bug

#203 - for minimal conda install, update to 3.10

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

#202 - fix training group name extraction from input file

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

#201 - fix training group name extraction from input file

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

#200 - updated ACE examples and hyperparameter inputs

Pull Request - State: closed - Opened by jmgoff almost 2 years ago - 2 comments
Labels: enhancement

#199 - Dump pickled list of Configuration objects for model reuse.

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

#198 - Fix paper reference

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

#197 - Fix paper affiliations

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

#196 - Fix paper DOI

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

#195 - Write pickled configuration list when calculating descriptors for NNs

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

#194 - Illustrate UQ example

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

#193 - JOSS Review example for uncertainty qualification (UQ)

Issue - State: closed - Opened by bahung almost 2 years ago - 1 comment
Labels: enhancement

#192 - Update tutorial to Python 3.9

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

#191 - Code linting and formatting

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

#190 - Collected changes

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

#189 - Dependencies

Issue - State: closed - Opened by jan-janssen almost 2 years ago - 7 comments
Labels: documentation

#188 - No module named 'mliap_model_python_couple_kokkos'

Issue - State: open - Opened by hoba87 almost 2 years ago - 15 comments
Labels: bug

#187 - Collected changes

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

#186 - JOSS Review Optional: ASE/pymatgen Scrappers

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments

#185 - JOSS Review: Warnings when bulding LAMMPS

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments
Labels: documentation

#184 - JOSS Review: Collab notebook Failure

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments

#183 - JOSS Review: Tests Fail when Using Intel MPI (OneAPI version 2021.6.0)

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments

#182 - JOSS Review: Linting to Enforce coding standards

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments
Labels: enhancement

#181 - JOSS Review: Add Boolean Flags for input files

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments

#180 - JOSS Review: Adding a setup.py script to install FitSNAP

Issue - State: closed - Opened by tpurcell90 almost 2 years ago - 2 comments
Labels: enhancement

#179 - Don't store all model forces for NN error analysis

Issue - State: closed - Opened by rohskopf almost 2 years ago - 1 comment
Labels: enhancement

#178 - adding Fe quadratic fit potential files

Pull Request - State: closed - Opened by snikolov3 almost 2 years ago - 3 comments

#177 - Allow optional deployment to LAMMPS with GPU

Issue - State: closed - Opened by rohskopf almost 2 years ago
Labels: enhancement

#176 - Collected changes

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

#175 - Error with using Pytorch

Issue - State: closed - Opened by hoba87 almost 2 years ago - 6 comments

#174 - NN error metric file format

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

#173 - Fix rcutfac

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

#172 - Detailed errors for nonlinear models

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

#171 - Add ML-IAP sinner/dinner settings

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

#170 - Write potential files and more

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

#169 - No Sphinx documentation for command-line options

Issue - State: closed - Opened by athomps about 2 years ago - 2 comments
Labels: documentation

#168 - Reference potential not echoed in FitSNAP output

Issue - State: closed - Opened by athomps about 2 years ago - 7 comments
Labels: enhancement

#167 - Different stress/atom-type in multi-element systems.

Issue - State: closed - Opened by Rana-Phy about 2 years ago - 2 comments

#166 - Dataframe plotting options

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