Ecosyste.ms: Issues

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

GitHub / mir-group/flare issues and pull requests

#401 - Optimize Kokkos implementation

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

#400 - LAMMPS-driven active learning

Pull Request - State: closed - Opened by anjohan 19 days ago

#397 - Can not exclude stresses from training

Issue - State: open - Opened by FromColleWithLove 2 months ago - 4 comments

#396 - Can't access tutorial notebooks on Colab

Issue - State: open - Opened by taidbui 4 months ago - 2 comments

#395 - How to accelerate training with large dataset

Issue - State: open - Opened by hhlim12 4 months ago - 3 comments

#394 - Mapped GP Model Grid Options for SGP

Issue - State: closed - Opened by usamaS97 4 months ago - 2 comments

#393 - Mapped Model in LAMMPS inaccurate compared to ASE SGP Model

Issue - State: closed - Opened by usamaS97 5 months ago - 4 comments

#392 - About Mapped GP

Issue - State: closed - Opened by KrishnanjanP 5 months ago - 1 comment

#389 - Google Colab FLARE+LAMMPS crashing

Issue - State: open - Opened by francescomambretti 6 months ago - 3 comments

#385 - Execluding some species from training

Issue - State: open - Opened by m-a-saleh 7 months ago - 1 comment

#382 - Potential Parallelism for Hyperparameter Tuning

Issue - State: closed - Opened by cw-tan 9 months ago

#381 - Cleaner Hyperparameter Optimization Logging

Pull Request - State: open - Opened by cw-tan 9 months ago

#378 - Is the specific coarse-grain version available？

Issue - State: open - Opened by shuhaom 9 months ago - 1 comment

#377 - Output file inquire

Issue - State: open - Opened by GalaX-IA-state 9 months ago - 3 comments

#375 - Trajectory extraction

Issue - State: open - Opened by KrishnanjanP 9 months ago - 7 comments

#374 - otf run hangs at the very first step

Issue - State: closed - Opened by KrishnanjanP 10 months ago

#372 - Time of Update GP (s) increases a lot as more DFT calls

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

#371 - Coogle colab tutorial is missing

Issue - State: open - Opened by m-a-saleh 10 months ago - 2 comments

#369 - Wrong `QE` DFT calculator name in GoogleColab tutorial?

Issue - State: closed - Opened by bastonero 11 months ago - 2 comments

#368 - MemoryError calling GaussianProcess

Issue - State: closed - Opened by usaleem97 11 months ago - 1 comment

#367 - Bump pygments from 2.11.2 to 2.15.0

Pull Request - State: open - Opened by dependabot[bot] 11 months ago
Labels: dependencies

#366 - Compiling LAMMPS with KOKKOS Library Failing with FLARE

Issue - State: closed - Opened by potus28 12 months ago - 6 comments

#365 - Active learning hanging there though the cores are still taken up

Issue - State: closed - Opened by Teng-Martin-Ma 12 months ago - 2 comments

#364 - chore: move to scikit-build-core

Pull Request - State: open - Opened by henryiii 12 months ago - 1 comment

#363 - No change when restarting OTF with different training parameters

Issue - State: closed - Opened by usamaS97 12 months ago - 2 comments

#361 - print step information twice in myotf_thermo.txt

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

#360 - raise RuntimeError("Failed to retrieve any thermo_style-output")

Issue - State: open - Opened by YukeLi-chem 12 months ago - 3 comments

#359 - Problem running otf_train.yaml (error message sparse_gp.py)

Issue - State: open - Opened by johnemec 12 months ago - 4 comments

#358 - Can't run the tutorial example

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

#357 - Add dependabot config

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

#356 - The `flare` workflow in CI is throwing deprecation warnings

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

#355 - Update FakeDFT to only import relevant frame

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

#354 - QR for numerical stability of mapped variance

Pull Request - State: open - Opened by YuuuXie about 1 year ago

#353 - Multiple cutoffs for B1 and B3

Pull Request - State: open - Opened by YuuuXie about 1 year ago

#352 - ASE_OTF missing timestep

Issue - State: closed - Opened by usamaS97 about 1 year ago - 3 comments

#351 - bug fixes: Kuu_jitter, sparse_descriptor initialization

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

#350 - 1.4.0 Add b1 descriptors: merge to development

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

#349 - Restart an offline training, frame index error

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

#348 - scripts/rebuild.py seems to not be complete

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

#347 - 1.4.0 release - Bug fixes, new features

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

#346 - Running out of memory on HPC resources with a large SGP

Issue - State: open - Opened by potus28 over 1 year ago - 5 comments

#344 - Fixed train_hyps accepting tuple with "inf".

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

#343 - Development liquids

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

#342 - Fix pickling errors of CP2K within OTF training

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

#341 - Fix pickling errors of CP2K within OTF training

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

#340 - Long write MD Config times for OTF training with ASE constraints

Issue - State: closed - Opened by potus28 over 1 year ago - 4 comments

#337 - Segmentation fault when using SGP module on HPC resources

Issue - State: open - Opened by potus28 over 1 year ago - 2 comments

#334 - Add broadcast of kernel string length

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

#333 - fix lammps path error

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

#332 - How to prepare data from CP2K for use in Flare?

Issue - State: closed - Opened by lenardcarroll over 1 year ago - 6 comments

#331 - FakeMD?

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

#330 - Setting `max_iterations` does not seem to matter.

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

#329 - Custom calculator with YAML

Issue - State: open - Opened by ThePauliPrinciple over 1 year ago - 1 comment
Labels: enhancement

#327 - Single atom energy dict for issue #326

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

#324 - add checks for ase calculators with no stress tensor property impleme…

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

#323 - 1.3.3 Relative noise for each training data point

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

#322 - 1.3.2 Non normalized dot product kernel

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

#321 - 1.4.0 Add Bk descriptors and lammps pair

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

#319 - change calculate_efs and calculate_energy to instance variables

Pull Request - State: closed - Opened by aaronchen0316 almost 2 years ago

#318 - Compilers and libraries from conda instead of module load

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

#317 - Cjo - documentation

Pull Request - State: closed - Opened by cjowen1 almost 2 years ago

#316 - Fixed variables in flare/dft_interface/cp2k_util.py to be consistent

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

#315 - CP2K utils variable inconsistent with other dft modules

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

#311 - Energies obtained with colab workbook example seem inconsistent

Issue - State: closed - Opened by ThePauliPrinciple almost 2 years ago - 4 comments

#310 - Kokkos multispecies acceleration with type-sorting and matrix-matrix products

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

#309 - Failed to read gp_model created by OTF module

Issue - State: closed - Opened by hhlim12 about 2 years ago - 2 comments

#308 - Problem with the on-the-fly learning with separate hyperparameters.

Issue - State: closed - Opened by hhlim12 about 2 years ago - 3 comments

#307 - MGP without KOKKOS

Issue - State: closed - Opened by dft4py about 2 years ago - 1 comment

#306 - Multiple cutoffs

Issue - State: closed - Opened by dft4py over 2 years ago - 3 comments

#304 - Subtree for flare_pp repo

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

#303 - Development

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

#302 - Add io feature to OTF

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

#301 - Calculation of stresses with DFT

Issue - State: closed - Opened by Sanderosta over 2 years ago - 1 comment

#300 - Bugfix: opt_algorithm for #298, and write_model for #299

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

#299 - Using write_model = 3 breaks the training

Issue - State: closed - Opened by Sanderosta over 2 years ago

#298 - opt_algorithm overwritten when initializing a GaussianProcess

Issue - State: closed - Opened by Sanderosta over 2 years ago - 1 comment

#297 - Magnetization command in DFT script not working

Issue - State: closed - Opened by owaisahmad18 over 2 years ago - 9 comments

#296 - Excessively long time spent in retraining model

Issue - State: closed - Opened by VictorBrouwers over 2 years ago - 3 comments

#295 - Flaky test on test_stress_kernels.py

Issue - State: open - Opened by Jiaming1999 over 2 years ago
Labels: test

#294 - Jon/sgp checkpoint

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

#293 - Development

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

#292 - MGP from AIMD_GP freeze after a fixed number of steps in LAMMPS

Issue - State: closed - Opened by wontleave almost 3 years ago - 8 comments

#291 - Unable to construct GP model from log file

Issue - State: closed - Opened by owaisahmad18 almost 3 years ago - 16 comments

#290 - Input cell doesn't match requested ibrav

Issue - State: closed - Opened by owaisahmad18 almost 3 years ago

#289 - Not showing mgp in installed packages

Issue - State: closed - Opened by owaisahmad18 almost 3 years ago - 41 comments

#288 - Confusing OTF docstring for force_only attribute

Issue - State: open - Opened by jonpvandermause about 3 years ago
Labels: documentation