mir-group flare issues - Githubissues

mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.

https://mir-group.github.io/flare

MIT License

295 stars 71 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

offline training of the Pt/H

#431 hewuanhewuan opened 2 days ago
0
Structure(cell, coded_species, pos, cutoff, descriptors) MemoryError: std::bad_alloc

#429 siinghim opened 1 week ago
0
Use descriptor-space mapping in ASE

#428 FromColleWithLove opened 2 weeks ago
1
Compilation error when building LAMMPS pair_flare_kokkos

#427 namehta4 opened 3 weeks ago
2
check size of n_added

#426 jonpvandermause closed 3 weeks ago
0
What happens when using three kernels and corresponding three descriptors, but only adding a two-dimensional sparse environment?

#425 rbjiawen opened 3 weeks ago
1
Executing flare-otf lammps.yaml on the command line results in an error

#424 915936476 opened 1 month ago
1
call get forces in run dft method

#423 jonpvandermause closed 1 month ago
0
use conda prefix to set cmake paths if conda is present

#422 jonpvandermause closed 1 month ago
0
DFT run complete in 0s

#421 rsdmse closed 1 month ago
7
Update Type Hint for energy_correction

#420 ShuaishuaiYuan closed 1 month ago
2
check internal matrices are consistent

#419 jonpvandermause closed 1 month ago
0
Switch to neigh half flag for Kokkos

#418 anjohan closed 1 month ago
0
Fix Eigen incompatible matrix sizes error (only shown in debug build)

#417 martinbrehm closed 1 month ago
0
move to scikit-build-core (rebased)

#416 jonpvandermause closed 2 months ago
0
add a weekly build to github actions workflow

#415 jonpvandermause closed 2 months ago
0
relax numpy requirement

#414 jonpvandermause closed 2 months ago
0
Fix broken link to sparse GP tutorial

#413 jonpvandermause closed 2 months ago
0
Bump peaceiris/actions-gh-pages from 3 to 4

#412 dependabot[bot] closed 2 months ago
0
Bump actions/setup-python from 4 to 5

#411 dependabot[bot] closed 2 months ago
0
Bump actions/checkout from 2 to 4

#410 dependabot[bot] closed 2 months ago
0
Bump mattnotmitt/doxygen-action from 1.1.0 to 1.9.8

#409 dependabot[bot] closed 2 months ago
0
Copy error with CP2K in on-the-fly training

#406 matr1x-1 closed 3 months ago
3
AssertionError thermostat.shape

#405 rsdmse opened 4 months ago
1
Hyperparameter optimization giving abnormally high energy noise

#403 MorAnyAn opened 4 months ago
0
Optimize Kokkos implementation

#401 anjohan closed 3 months ago
0
LAMMPS-driven active learning

#400 anjohan closed 5 months ago
0
Supercell selection in offline training for 2 different systems

#399 taidbui opened 7 months ago
0
Wrong parsing of the results which sticks numbers together.

#398 gjoalland13 opened 7 months ago
0
Can not exclude stresses from training

#397 FromColleWithLove closed 2 weeks ago
4
Can't access tutorial notebooks on Colab

#396 taidbui opened 8 months ago
7
How to accelerate training with large dataset

#395 hhlim12 closed 1 month ago
30
Mapped GP Model Grid Options for SGP

#394 usamaS97 closed 8 months ago
2
Mapped Model in LAMMPS inaccurate compared to ASE SGP Model

#393 usamaS97 closed 8 months ago
4
About Mapped GP

#392 KrishnanjanP closed 10 months ago
1
Google Colab FLARE+LAMMPS crashing

#389 francescomambretti opened 10 months ago
3
Can't clone flare on windows because of tests/test_files/output_files/. Possibly OUTCAR naming not allowed on windows

#388 NicholasDow opened 11 months ago
1
Adding 'Select' atomic environments to a pre-trained SGP Model using off-line training

#387 usamaS97 closed 8 months ago
3
Bug: Python API cannot save trained model (Segmentation fault, list index out of range)

#386 m-a-saleh opened 11 months ago
8
Execluding some species from training

#385 m-a-saleh opened 12 months ago
1
Potential Parallelism for Hyperparameter Tuning

#382 cw-tan closed 11 months ago
0
Cleaner Hyperparameter Optimization Logging

#381 cw-tan closed 4 months ago
0
seg fault when predicting local uncertainty with trained sgp calculator

#379 aaronchen0316 opened 1 year ago
4
Is the specific coarse-grain version available？

#378 shuhaom opened 1 year ago
1
Output file inquire

#377 Lan-Tech-ISU opened 1 year ago
3
OTF SGP models with force_only=True, not working with OTF.from_checkpint()

#376 usaleem97 opened 1 year ago
2
Trajectory extraction

#375 KrishnanjanP opened 1 year ago
7
otf run hangs at the very first step

#374 KrishnanjanP closed 1 year ago
0
Time of Update GP (s) increases a lot as more DFT calls

#372 YukeLi-chem opened 1 year ago
1
Coogle colab tutorial is missing

#371 m-a-saleh opened 1 year ago
2