Comments (1)
Great idea @dmclark17 and @jonpvandermause !
from flare.
Related Issues (20)
- opt_algorithm overwritten when initializing a GaussianProcess HOT 1
- Using write_model = 3 breaks the training
- Calculation of stresses with DFT HOT 1
- Applied pressure using DFT but not showing in generated quantum espresso input file under "cells" tag HOT 1
- Multiple cutoffs HOT 3
- MGP without KOKKOS HOT 1
- Problem with the on-the-fly learning with separate hyperparameters. HOT 3
- Failed to read gp_model created by OTF module HOT 2
- Energies obtained with colab workbook example seem inconsistent HOT 4
- OTF: "calculate_energy" or "calculate_efs" variables are not saved to the checkpoint HOT 1
- CP2K utils variable inconsistent with other dft modules
- TypeError: __class__ assignment: 'FLARE_Atoms' object layout differs from 'Atom' HOT 3
- UnboundLocalError: local variable 'single_atom_energies' referenced before assignment HOT 1
- Custom calculator with YAML HOT 1
- Setting `max_iterations` does not seem to matter. HOT 1
- FakeMD? HOT 2
- How to prepare data from CP2K for use in Flare? HOT 6
- Segmentation fault when using SGP module on HPC resources HOT 2
- Long write MD Config times for OTF training with ASE constraints HOT 4
- Running out of memory on HPC resources with a large SGP HOT 4
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from flare.