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update cueq related #211

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Merged
YutackPark merged 2 commits into from
May 7, 2025
Merged

update cueq related #211

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afe4f3c
fix: list sc type aware in cueq
YutackPark May 7, 2025
ca51235
change cueq apply default
YutackPark May 7, 2025
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
[project]
name = "sevenn"
version = "0.11.1"
version = "0.11.2.dev0"
authors = [
{ name = "Yutack Park", email = "parkyutack@snu.ac.kr" },
{ name = "Haekwan Jeon", email = "haekwan98@snu.ac.kr" },
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7 changes: 5 additions & 2 deletions sevenn/checkpoint.py
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Expand Up @@ -101,12 +101,15 @@ def _convert_e3nn_and_cueq(stct_src, stct_dst, src_config, from_cueq):
]
convolution_module_names = []
fc_tensor_product_module_names = []
sc_types = src_config.get(KEY.SELF_CONNECTION_TYPE)
if isinstance(sc_types, str):
sc_types = [sc_types] * n_layer
for i in range(n_layer):
linear_module_names.append(f'{i}_self_interaction_1')
linear_module_names.append(f'{i}_self_interaction_2')
if src_config.get(KEY.SELF_CONNECTION_TYPE) == 'linear':
if sc_types[i] == 'linear':
linear_module_names.append(f'{i}_self_connection_intro')
elif src_config.get(KEY.SELF_CONNECTION_TYPE) == 'nequip':
elif sc_types[i] == 'nequip':
fc_tensor_product_module_names.append(f'{i}_self_connection_intro')
convolution_module_names.append(f'{i}_convolution')

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7 changes: 7 additions & 0 deletions sevenn/model_build.py
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Original file line number Diff line number Diff line change
Expand Up @@ -254,18 +254,25 @@ def patch_cue(layers: OrderedDict, config: Dict[str, Any]) -> OrderedDict:
cueq_module_params.update(cue_cfg)
updates = {}
for k, module in layers.items():
# TODO: based on benchmark on A100 GPU & cuEq 0.4.0. (250307)
if isinstance(module, (IrrepsLinear, SelfConnectionLinearIntro)):
continue
"""
if k == 'reduce_hidden_to_energy': # TODO: has bug with 0 shape
continue
module_patched = cue_helper.patch_linear(
module, group, **cueq_module_params
)
updates[k] = module_patched
"""
elif isinstance(module, SelfConnectionIntro):
continue
"""
module_patched = cue_helper.patch_fully_connected(
module, group, **cueq_module_params
)
updates[k] = module_patched
"""
elif isinstance(module, IrrepsConvolution):
module_patched = cue_helper.patch_convolution(
module, group, **cueq_module_params
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