Comments (4)
from gpumd.
Thanks! I will add this information to the manual.
Zheyong
from gpumd.
from gpumd.
That sounds good for now. Once this functionality is included in the latest stable release one could perhaps include a link to the relevant section of the ASE user guide. I will inform you when this happens.
from gpumd.
Related Issues (20)
- virial for "small-box version of NEP" are not suitable for heat current
- Support for virials tag in extended xyz input HOT 4
- [Feature request] Please consider adding a feature of predicting tensors in GPUMD HOT 2
- The report of virials for structures without dft value in training process.
- record one nep.txt every 1e5 generations? HOT 2
- report neighbor list info on screen HOT 1
- Increse weight for shearing virial HOT 1
- Vacuum layer may affect the selection of long direction in multi-gpus version of gpumd HOT 3
- CASTEP----PYTHON HOT 3
- adding -C/r^6 to NEP HOT 4
- adding charges to NEP HOT 3
- predict electric dipole
- NEP training time question HOT 2
- Restart NEP training question HOT 2
- Conserving angular momentum HOT 5
- loss.out file changing to STL 3D model (binary) (model/x.stl-binary) ? HOT 1
- compute_rdf HOT 3
- compute_adf HOT 1
- use strain rate for the deform keyword instead of length/step
- [Feature request] Translation of atoms during trajectory HOT 7
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