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merge duplicated NeighborStat.get_stat #1103

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Merged
amcadmus merged 1 commit into from
Sep 6, 2021
Merged

merge duplicated NeighborStat.get_stat #1103

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12 changes: 11 additions & 1 deletion deepmd/entrypoints/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@
from typing import Dict, List, Optional, Any

from deepmd.common import data_requirement, expand_sys_str, j_loader, j_must_have
from deepmd.env import tf, reset_default_tf_session_config
from deepmd.env import tf, reset_default_tf_session_config, GLOBAL_TF_FLOAT_PRECISION
from deepmd.infer.data_modifier import DipoleChargeModifier
from deepmd.train.run_options import BUILD, CITATION, WELCOME, RunOptions
from deepmd.train.trainer import DPTrainer
Expand Down Expand Up @@ -262,6 +262,16 @@ def get_nbor_stat(jdata, rcut):
neistat = NeighborStat(ntypes, rcut)

min_nbor_dist, max_nbor_size = neistat.get_stat(train_data)

# moved from traier.py as duplicated
# TODO: this is a simple fix but we should have a clear
# architecture to call neighbor stat
tf.constant(min_nbor_dist,
name = 'train_attr/min_nbor_dist',
dtype = GLOBAL_TF_FLOAT_PRECISION)
tf.constant(max_nbor_size,
name = 'train_attr/max_nbor_size',
dtype = GLOBAL_TF_FLOAT_PRECISION)
return min_nbor_dist, max_nbor_size

def get_sel(jdata, rcut):
Expand Down
13 changes: 3 additions & 10 deletions deepmd/train/trainer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -314,16 +314,9 @@ def build (self,
if self.run_opt.init_mode == 'init_from_frz_model':
self._init_from_frz_model()

self.neighbor_stat \
= NeighborStat(self.ntypes, self.descrpt.get_rcut())
self.min_nbor_dist, self.max_nbor_size \
= self.neighbor_stat.get_stat(data)
tf.constant(self.min_nbor_dist,
name = 'train_attr/min_nbor_dist',
dtype = GLOBAL_TF_FLOAT_PRECISION)
tf.constant(self.max_nbor_size,
name = 'train_attr/max_nbor_size',
dtype = GLOBAL_TF_FLOAT_PRECISION)
# neighbor_stat is moved to train.py as duplicated
# TODO: this is a simple fix but we should have a clear
# architecture to call neighbor stat
else :
self.descrpt.enable_compression(self.model_param['compress']["min_nbor_dist"], self.model_param['compress']['model_file'], self.model_param['compress']['table_config'][0], self.model_param['compress']['table_config'][1], self.model_param['compress']['table_config'][2], self.model_param['compress']['table_config'][3])
self.fitting.init_variables(get_fitting_net_variables(self.model_param['compress']['model_file']))
Expand Down