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fix(pt): make int rcut safe after jit op #4222

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Oct 23, 2024
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4 changes: 2 additions & 2 deletions deepmd/pt/model/atomic_model/pairtab_atomic_model.py
Original file line number Diff line number Diff line change
Expand Up @@ -74,8 +74,8 @@ def __init__(
super().__init__(type_map, **kwargs)
super().init_out_stat()
self.tab_file = tab_file
self.rcut = rcut
self.tab = self._set_pairtab(tab_file, rcut)
self.rcut = float(rcut)
self.tab = self._set_pairtab(tab_file, self.rcut)
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self.type_map = type_map
self.ntypes = len(type_map)
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/repformer_layer.py
Original file line number Diff line number Diff line change
Expand Up @@ -605,8 +605,8 @@ def __init__(
):
super().__init__()
self.epsilon = 1e-4 # protection of 1./nnei
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.ntypes = ntypes
sel = [sel] if isinstance(sel, int) else sel
self.nnei = sum(sel)
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/repformers.py
Original file line number Diff line number Diff line change
Expand Up @@ -193,8 +193,8 @@ def __init__(
Random seed for parameter initialization.
"""
super().__init__()
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.ntypes = ntypes
self.nlayers = nlayers
sel = [sel] if isinstance(sel, int) else sel
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_a.py
Original file line number Diff line number Diff line change
Expand Up @@ -395,8 +395,8 @@ def __init__(
- axis_neuron: Number of columns of the sub-matrix of the embedding matrix.
"""
super().__init__()
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.neuron = neuron
self.filter_neuron = self.neuron
self.axis_neuron = axis_neuron
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_atten.py
Original file line number Diff line number Diff line change
Expand Up @@ -149,8 +149,8 @@ def __init__(
"""
super().__init__()
del type
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.neuron = neuron
self.filter_neuron = self.neuron
self.axis_neuron = axis_neuron
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_r.py
Original file line number Diff line number Diff line change
Expand Up @@ -74,8 +74,8 @@ def __init__(
**kwargs,
):
super().__init__()
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.neuron = neuron
self.filter_neuron = self.neuron
self.set_davg_zero = set_davg_zero
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_t.py
Original file line number Diff line number Diff line change
Expand Up @@ -446,8 +446,8 @@ def __init__(
Random seed for initializing the network parameters.
"""
super().__init__()
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.neuron = neuron
self.filter_neuron = self.neuron
self.set_davg_zero = set_davg_zero
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4 changes: 2 additions & 2 deletions deepmd/pt/model/descriptor/se_t_tebd.py
Original file line number Diff line number Diff line change
Expand Up @@ -512,8 +512,8 @@ def __init__(
seed: Optional[Union[int, list[int]]] = None,
):
super().__init__()
self.rcut = rcut
self.rcut_smth = rcut_smth
self.rcut = float(rcut)
self.rcut_smth = float(rcut_smth)
self.neuron = neuron
self.filter_neuron = self.neuron
self.tebd_dim = tebd_dim
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2 changes: 1 addition & 1 deletion deepmd/pt/utils/neighbor_stat.py
Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ def __init__(
mixed_types: bool,
) -> None:
super().__init__()
self.rcut = rcut
self.rcut = float(rcut)
self.ntypes = ntypes
self.mixed_types = mixed_types

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22 changes: 22 additions & 0 deletions source/tests/pt/model/test_jit.py
Original file line number Diff line number Diff line change
Expand Up @@ -144,5 +144,27 @@ def tearDown(self):
JITTest.tearDown(self)


class TestEnergyModelDPA2IntRcut(unittest.TestCase, JITTest):
def setUp(self):
input_json = str(Path(__file__).parent / "water/se_atten.json")
with open(input_json) as f:
self.config = json.load(f)
data_file = [str(Path(__file__).parent / "water/data/data_0")]
self.config["training"]["training_data"]["systems"] = data_file
self.config["training"]["validation_data"]["systems"] = data_file
self.config["model"] = deepcopy(model_dpa2)
self.config["model"]["descriptor"]["repinit"]["rcut"] = int(
self.config["model"]["descriptor"]["repinit"]["rcut"]
)
self.config["model"]["descriptor"]["repinit"]["rcut_smth"] = int(
self.config["model"]["descriptor"]["repinit"]["rcut_smth"]
)
self.config["training"]["numb_steps"] = 10
self.config["training"]["save_freq"] = 10

def tearDown(self):
JITTest.tearDown(self)

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if __name__ == "__main__":
unittest.main()