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ZiyaoLi wants to merge 1 commit into from
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separate validation added. #493

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11 changes: 6 additions & 5 deletions source/train/Trainer.py
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Original file line number Diff line number Diff line change
Expand Up @@ -368,7 +368,8 @@ def _init_sess_distrib(self):
# save_checkpoint_steps = self.save_freq)

def train (self,
data) :
data,
valid_data) :
stop_batch = self.stop_batch
if self.run_opt.is_distrib :
self._init_sess_distrib()
Expand Down Expand Up @@ -417,7 +418,7 @@ def train (self,
feed_dict_batch[self.place_holders['is_training']] = True

if self.display_in_training and is_first_step :
self.test_on_the_fly(fp, data, feed_dict_batch)
self.test_on_the_fly(fp, valid_data, feed_dict_batch)
is_first_step = False
if self.timing_in_training : tic = time.time()
self.sess.run([self.train_op], feed_dict = feed_dict_batch, options=prf_options, run_metadata=prf_run_metadata)
Expand All @@ -428,7 +429,7 @@ def train (self,

if self.display_in_training and (cur_batch % self.disp_freq == 0) :
tic = time.time()
self.test_on_the_fly(fp, data, feed_dict_batch)
self.test_on_the_fly(fp, valid_data, feed_dict_batch)
toc = time.time()
test_time = toc - tic
if self.timing_in_training :
Expand Down Expand Up @@ -461,12 +462,12 @@ def print_head (self) :

def test_on_the_fly (self,
fp,
data,
valid_data,
feed_dict_batch) :
# ! altered by Marián Rynik
# Do not need to pass numb_test here as data object already knows it.
# Both DeepmdDataSystem and ClassArg parse the same json file
test_data = data.get_test(n_test=data.get_sys_ntest())
test_data = valid_data.get_test(n_test=valid_data.get_sys_ntest())
feed_dict_test = {}
for kk in test_data.keys():
if kk == 'find_type' or kk == 'type' :
Expand Down
21 changes: 20 additions & 1 deletion source/train/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -136,11 +136,30 @@ def _do_work(jdata, run_opt):
sys_probs = sys_probs,
auto_prob_style = auto_prob_style)
data.add_dict(data_requirement)

### START modified by ziyao

# init valid data
valid_data = data # use train data if no validation is specified
if 'valid' in jdata.keys():
valid_systems = j_must_have(jdata['valid'], 'systems')
valid_data = DeepmdDataSystem(valid_systems,
1,
test_size,
rcut,
set_prefix=set_pfx,
type_map=ipt_type_map,
modifier=modifier)
valid_data.print_summary(run_opt,
sys_probs=sys_probs,
auto_prob_style=auto_prob_style)
valid_data.add_dict(data_requirement)

# build the model with stats from the first system
model.build (data, stop_batch)
# train the model with the provided systems in a cyclic way
start_time = time.time()
model.train (data)
model.train (data, valid_data)
end_time = time.time()
run_opt.message("finished training\nwall time: %.3f s" % (end_time-start_time))