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Update the path to training and validation data dir in zinc_se_a_mask.json #3068

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Merged
wanghan-iapcm merged 6 commits into from
Dec 21, 2023
Merged

Update the path to training and validation data dir in zinc_se_a_mask.json #3068

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877cdcb
Update the path to training and validation data dir.
dingye18 Dec 16, 2023
fe739eb
Skip update_sel automatically when using se_a_mask descriptor.
dingye18 Dec 17, 2023
3545e76
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 17, 2023
1b75a13
Fix bug in neighbor stat calculation.
dingye18 Dec 17, 2023
b1435b0
Overload update_sel method in descriptor se_a_mask.
dingye18 Dec 18, 2023
24ab626
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 18, 2023
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13 changes: 13 additions & 0 deletions deepmd/descriptor/se_a_mask.py
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Original file line number Diff line number Diff line change
Expand Up @@ -417,3 +417,16 @@ def prod_force_virial(
atom_virial = tf.zeros([1, natoms[1], 9], dtype=force.dtype)

return force, virial, atom_virial

@classmethod
def update_sel(cls, global_jdata: dict, local_jdata: dict):
"""Update the selection and perform neighbor statistics.

Parameters
----------
global_jdata : dict
The global data, containing the training section
local_jdata : dict
The local data refer to the current class
"""
return local_jdata
4 changes: 2 additions & 2 deletions examples/zinc_protein/zinc_se_a_mask.json
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Expand Up @@ -68,14 +68,14 @@
"training": {
"training_data": {
"systems": [
"example/zinc_protein/train_data_dp_mask/"
"examples/zinc_protein/train_data_dp_mask/"
],
"batch_size": 2,
"_comment7": "that's all"
},
"validation_data": {
"systems": [
"example/zinc_protein/val_data_dp_mask/"
"examples/zinc_protein/val_data_dp_mask/"
],
"batch_size": 2,
"_comment8": "that's all"
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