deepmodeling / deepmodeling/AIS-Square
Can't use models from AIS Square
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Description
### Bug summary
After attempting to use the H2O-DPLR-model in the ASE and LAMMPS (w/ ASE interface), I receive the following error:
`
RuntimeError: model in graph (version 0.0) is incompatible with the model (version 1.1) supported by the current code.See https://deepmd.rtfd.io/compatability/ for details.`
### Input Files, Running Commands, Error Log, etc.
ASE input:
```
from ase import Atoms
from deepmd.calculator import DP
water = Atoms(
"H2O",
positions=[(0.7601, 1.9270, 1), (1.9575, 1, 1), (1.0, 1.0, 1.0)],
cell=[100, 100, 100],
calculator=DP(model="H2O-SCAN0-model.pb"),
)
print(water.get_potential_energy())
print(water.get_forces())
```
LAMMPS ASE input:
```
from ase.calculators.lammpsrun import LAMMPS
from ase import Atoms
water = Atoms(
"H2O",
positions=[(0.7601, 1.9270, 1), (1.9575, 1, 1), (1.0, 1.0, 1.0)],
cell=[100, 100, 100],
)
parameters = {'pair_style': 'deepmd H2O-DPLR-model.pb',
'pair_coeff': '* * O H'}
files = ['H2O-DPLR-model.pb']
lammps = LAMMPS(parameters=parameters, files=files, keep_tmp_files=True, tmp_dir='./debug')
water.calc = lammps
print(water.get_potential_energy())
```
Contributor guide
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Research direction
Start by reproducing the ASE and LAMMPS examples with the referenced H2O-SCAN0-model.pb and H2O-DPLR-model.pb files, then read the compatibility guidance linked in the error. Compare the model graph version 0.0 with the version 1.1 supported by the current code; done means the AIS Square models load successfully or their incompatibility is clearly documented.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- machine-learning
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100