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An open-source Python package for creating fast and accurate interatomic potentials.
**Describe the bug** `calculate_energy `and `calculate_efs `are not instance variables. When the OTF object is saved as dictionary/checkpoint, these two variables are not saved. Therefore, when restarting from the checkpoint,...
# Summary The major changes of this pull request includes 1. Rearrange modules 2. Clean up unused code 3. Merge flare++ into flare 4. Use yaml file for training (same...
**Describe the bug** Is it possible to compile the MGP plugin without KOKKOS? **To Reproduce** Starting from a clean Ubuntu installation, I download LAAMPS from the github, move the mgp...
**Is your feature request related to a problem? Please describe.** When using the ASE_OTF() class, the run_dft_par() function in the ase.dft module always requests forces, energies, and stresses. However, for...
**Describe the bug** A clear and concise description of what the bug is. A flaky test is detected by running pytest plug-in flake-finder. Particularly is the test "test_force_grad" "assert (...
**Describe the bug** Greetings, I have used the gp_from_aimd to obtain a "gp_from_aimd_model.pickle" which I then used the MappedGaussianProcess to generate the mgp file for LAMMPS. I used the 31...
In the OTF class, force_only is set to False by default, but the implemented DFT interfaces return forces only. Should make it clear to users that the ASE OTF class...
Hi FLARE team ! I am trying to learn how to use FLARE with Li3PO4 structure for OTF MD using ASE and VASP calculator. I am encountering a problem with...
Dear developer, I'm trying to do an OTF training with a fcc Al (32 atoms) in a NVE ensemble. I rescaled the temperature to 1e4K after 5ps and got the...
