Comments (1)
One possible solution is to use the ASE interface for OTF, which supports various types of calculators. I'll try updating the ASE interface by this week's meeting
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Related Issues (20)
- The `flare` workflow in CI is throwing deprecation warnings
- Can't run the tutorial example HOT 1
- Problem running otf_train.yaml (error message sparse_gp.py) HOT 4
- raise RuntimeError("Failed to retrieve any thermo_style-output") HOT 3
- print step information twice in myotf_thermo.txt HOT 1
- No change when restarting OTF with different training parameters HOT 2
- Active learning hanging there though the cores are still taken up HOT 2
- Compiling LAMMPS with KOKKOS Library Failing with FLARE HOT 6
- MemoryError calling GaussianProcess HOT 1
- Wrong `QE` DFT calculator name in GoogleColab tutorial? HOT 2
- Building with classic intel compilers fails: null pointer
- Coogle colab tutorial is missing HOT 2
- Time of Update GP (s) increases a lot as more DFT calls HOT 1
- otf run hangs at the very first step
- Trajectory extraction HOT 7
- OTF SGP models with force_only=True, not working with OTF.from_checkpint() HOT 2
- Output file inquire HOT 3
- Is the specific coarse-grain version available? HOT 1
- seg fault when predicting local uncertainty with trained sgp calculator HOT 4
- Potential Parallelism for Hyperparameter Tuning
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