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breaking: seperate params in dpa2 #3768

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merged 8 commits into from
May 12, 2024
Merged

breaking: seperate params in dpa2 #3768

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0580704
Seperate params in dpa2
iProzd May 10, 2024
1b85b01
Fix uts
iProzd May 10, 2024
f337203
fix uts
iProzd May 10, 2024
183b109
Update test_unused_params.py
iProzd May 10, 2024
79172f1
Merge branch 'devel' into rf_params_dpa2
iProzd May 12, 2024
4329423
set default to true of smooth
iProzd May 12, 2024
7936f9d
rename arg names
iProzd May 12, 2024
ada7f89
fix ut
iProzd May 12, 2024
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526 changes: 301 additions & 225 deletions deepmd/dpmodel/descriptor/dpa2.py
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340 changes: 84 additions & 256 deletions deepmd/pt/model/descriptor/dpa2.py
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419 changes: 208 additions & 211 deletions deepmd/utils/argcheck.py
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64 changes: 34 additions & 30 deletions examples/water/dpa2/input_torch.json
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Expand Up @@ -7,36 +7,40 @@
],
"descriptor": {
"type": "dpa2",
"repinit_tebd_dim": 8,
"repinit_rcut": 9.0,
"repinit_rcut_smth": 8.0,
"repinit_nsel": 120,
"repformer_rcut": 4.0,
"repformer_rcut_smth": 3.5,
"repformer_nsel": 40,
"repinit_neuron": [
25,
50,
100
],
"repinit_axis_neuron": 12,
"repinit_activation_function": "tanh",
"repformer_nlayers": 12,
"repformer_g1_dim": 128,
"repformer_g2_dim": 32,
"repformer_attn2_hidden": 32,
"repformer_attn2_nhead": 4,
"repformer_attn1_hidden": 128,
"repformer_attn1_nhead": 4,
"repformer_axis_neuron": 4,
"repformer_update_h2": false,
"repformer_update_g1_has_conv": true,
"repformer_update_g1_has_grrg": true,
"repformer_update_g1_has_drrd": true,
"repformer_update_g1_has_attn": true,
"repformer_update_g2_has_g1g1": true,
"repformer_update_g2_has_attn": true,
"repformer_attn2_has_gate": true,
"repinit": {
"tebd_dim": 8,
"rcut": 9.0,
"rcut_smth": 8.0,
"nsel": 120,
"neuron": [
25,
50,
100
],
"axis_neuron": 12,
"activation_function": "tanh"
},
"repformer": {
"rcut": 4.0,
"rcut_smth": 3.5,
"nsel": 40,
"nlayers": 12,
"g1_dim": 128,
"g2_dim": 32,
"attn2_hidden": 32,
"attn2_nhead": 4,
"attn1_hidden": 128,
"attn1_nhead": 4,
"axis_neuron": 4,
"update_h2": false,
"update_g1_has_conv": true,
"update_g1_has_grrg": true,
"update_g1_has_drrd": true,
"update_g1_has_attn": true,
"update_g2_has_g1g1": true,
"update_g2_has_attn": true,
"attn2_has_gate": true
},
"add_tebd_to_repinit_out": false
},
"fitting_net": {
Expand Down
23 changes: 17 additions & 6 deletions source/tests/common/dpmodel/test_descriptor_dpa2.py
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Expand Up @@ -6,6 +6,10 @@
from deepmd.dpmodel.descriptor import (
DescrptDPA2,
)
from deepmd.dpmodel.descriptor.dpa2 import (
RepformerArgs,
RepinitArgs,
)

from .case_single_frame_with_nlist import (
TestCaseSingleFrameWithNlist,
Expand All @@ -28,14 +32,21 @@ def test_self_consistency(
dstd = 0.1 + np.abs(dstd)
dstd_2 = 0.1 + np.abs(dstd_2)

repinit = RepinitArgs(
rcut=self.rcut,
rcut_smth=self.rcut_smth,
nsel=self.sel_mix,
)
repformer = RepformerArgs(
rcut=self.rcut / 2,
rcut_smth=self.rcut_smth,
nsel=nnei // 2,
)

em0 = DescrptDPA2(
ntypes=self.nt,
repinit_rcut=self.rcut,
repinit_rcut_smth=self.rcut_smth,
repinit_nsel=self.sel_mix,
repformer_rcut=self.rcut / 2,
repformer_rcut_smth=self.rcut_smth,
repformer_nsel=nnei // 2,
repinit=repinit,
repformer=repformer,
)

em0.repinit.mean = davg
Expand Down
86 changes: 49 additions & 37 deletions source/tests/consistent/descriptor/test_dpa2.py
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Expand Up @@ -32,6 +32,10 @@
# not implemented
DescrptDPA2TF = None

from deepmd.dpmodel.descriptor.dpa2 import (
RepformerArgs,
RepinitArgs,
)
from deepmd.utils.argcheck import (
descrpt_se_atten_args,
)
Expand Down Expand Up @@ -88,45 +92,53 @@ def data(self) -> dict:
) = self.param
return {
"ntypes": self.ntypes,
"repinit_rcut": 6.00,
"repinit_rcut_smth": 5.80,
"repinit_nsel": 10,
"repformer_rcut": 4.00,
"repformer_rcut_smth": 3.50,
"repformer_nsel": 8,
# kwargs for repinit
"repinit_neuron": [6, 12, 24],
"repinit_axis_neuron": 3,
"repinit_tebd_dim": 4,
"repinit_tebd_input_mode": repinit_tebd_input_mode,
"repinit_set_davg_zero": repinit_set_davg_zero,
"repinit_activation_function": "tanh",
"repinit_type_one_side": repinit_type_one_side,
"repinit": RepinitArgs(
**{
"rcut": 6.00,
"rcut_smth": 5.80,
"nsel": 10,
"neuron": [6, 12, 24],
"axis_neuron": 3,
"tebd_dim": 4,
"tebd_input_mode": repinit_tebd_input_mode,
"set_davg_zero": repinit_set_davg_zero,
"activation_function": "tanh",
"type_one_side": repinit_type_one_side,
}
),
# kwargs for repformer
"repformer_nlayers": 3,
"repformer_g1_dim": 20,
"repformer_g2_dim": 10,
"repformer_axis_neuron": 3,
"repformer_direct_dist": repformer_direct_dist,
"repformer_update_g1_has_conv": repformer_update_g1_has_conv,
"repformer_update_g1_has_drrd": repformer_update_g1_has_drrd,
"repformer_update_g1_has_grrg": repformer_update_g1_has_grrg,
"repformer_update_g1_has_attn": repformer_update_g1_has_attn,
"repformer_update_g2_has_g1g1": repformer_update_g2_has_g1g1,
"repformer_update_g2_has_attn": repformer_update_g2_has_attn,
"repformer_update_h2": repformer_update_h2,
"repformer_attn1_hidden": 12,
"repformer_attn1_nhead": 2,
"repformer_attn2_hidden": 10,
"repformer_attn2_nhead": 2,
"repformer_attn2_has_gate": repformer_attn2_has_gate,
"repformer_activation_function": "tanh",
"repformer_update_style": repformer_update_style,
"repformer_update_residual": 0.001,
"repformer_update_residual_init": repformer_update_residual_init,
"repformer_set_davg_zero": True,
"repformer_trainable_ln": repformer_trainable_ln,
"repformer_ln_eps": repformer_ln_eps,
"repformer": RepformerArgs(
**{
"rcut": 4.00,
"rcut_smth": 3.50,
"nsel": 8,
"nlayers": 3,
"g1_dim": 20,
"g2_dim": 10,
"axis_neuron": 3,
"direct_dist": repformer_direct_dist,
"update_g1_has_conv": repformer_update_g1_has_conv,
"update_g1_has_drrd": repformer_update_g1_has_drrd,
"update_g1_has_grrg": repformer_update_g1_has_grrg,
"update_g1_has_attn": repformer_update_g1_has_attn,
"update_g2_has_g1g1": repformer_update_g2_has_g1g1,
"update_g2_has_attn": repformer_update_g2_has_attn,
"update_h2": repformer_update_h2,
"attn1_hidden": 12,
"attn1_nhead": 2,
"attn2_hidden": 10,
"attn2_nhead": 2,
"attn2_has_gate": repformer_attn2_has_gate,
"activation_function": "tanh",
"update_style": repformer_update_style,
"update_residual": 0.001,
"update_residual_init": repformer_update_residual_init,
"set_davg_zero": True,
"trainable_ln": repformer_trainable_ln,
"ln_eps": repformer_ln_eps,
}
),
# kwargs for descriptor
"concat_output_tebd": True,
"precision": precision,
Expand Down
63 changes: 34 additions & 29 deletions source/tests/pt/model/models/dpa2.json
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Expand Up @@ -5,35 +5,40 @@
],
"descriptor": {
"type": "dpa2",
"repinit_rcut": 6.0,
"repinit_rcut_smth": 2.0,
"repinit_nsel": 30,
"repformer_rcut": 4.0,
"repformer_rcut_smth": 0.5,
"repformer_nsel": 10,
"repinit_neuron": [
2,
4,
8
],
"repinit_axis_neuron": 4,
"repinit_activation_function": "tanh",
"repformer_nlayers": 12,
"repformer_g1_dim": 8,
"repformer_g2_dim": 5,
"repformer_attn2_hidden": 3,
"repformer_attn2_nhead": 1,
"repformer_attn1_hidden": 5,
"repformer_attn1_nhead": 1,
"repformer_axis_neuron": 4,
"repformer_update_h2": false,
"repformer_update_g1_has_conv": true,
"repformer_update_g1_has_grrg": true,
"repformer_update_g1_has_drrd": true,
"repformer_update_g1_has_attn": true,
"repformer_update_g2_has_g1g1": true,
"repformer_update_g2_has_attn": true,
"repformer_attn2_has_gate": true,
"repinit": {
"rcut": 6.0,
"rcut_smth": 2.0,
"nsel": 30,
"neuron": [
2,
4,
8
],
"axis_neuron": 4,
"activation_function": "tanh"

},
"repformer": {
"rcut": 4.0,
"rcut_smth": 0.5,
"nsel": 10,
"nlayers": 12,
"g1_dim": 8,
"g2_dim": 5,
"attn2_hidden": 3,
"attn2_nhead": 1,
"attn1_hidden": 5,
"attn1_nhead": 1,
"axis_neuron": 4,
"update_h2": false,
"update_g1_has_conv": true,
"update_g1_has_grrg": true,
"update_g1_has_drrd": true,
"update_g1_has_attn": true,
"update_g2_has_g1g1": true,
"update_g2_has_attn": true,
"attn2_has_gate": true
},
"add_tebd_to_repinit_out": false
},
"fitting_net": {
Expand Down
14 changes: 0 additions & 14 deletions source/tests/pt/model/test_autodiff.py
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Expand Up @@ -197,27 +197,13 @@ def setUp(self):

class TestEnergyModelDPA2Force(unittest.TestCase, ForceTest):
def setUp(self):
model_params_sample = copy.deepcopy(model_dpa2)
model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
"repinit_rcut"
]
model_params_sample["descriptor"]["sel"] = model_params_sample["descriptor"][
"repinit_nsel"
]
model_params = copy.deepcopy(model_dpa2)
self.type_split = True
self.model = get_model(model_params).to(env.DEVICE)


class TestEnergyModelDPAUniVirial(unittest.TestCase, VirialTest):
def setUp(self):
model_params_sample = copy.deepcopy(model_dpa2)
model_params_sample["descriptor"]["rcut"] = model_params_sample["descriptor"][
"repinit_rcut"
]
model_params_sample["descriptor"]["sel"] = model_params_sample["descriptor"][
"repinit_nsel"
]
model_params = copy.deepcopy(model_dpa2)
self.type_split = True
self.model = get_model(model_params).to(env.DEVICE)
Expand Down
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