Skip train when the init model is provided (#116)

At iteration 0, it is not necessary to train the model if a init_model
is provided.

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>

dpgen2/entrypoint/args.py

@@ -19,11 +19,13 @@ def dp_train_args():
     doc_numb_models = "Number of models trained for evaluating the model deviation"
     doc_config = "Configuration of training"
     doc_template_script = "File names of the template training script. It can be a `List[Dict]`, the length of which is the same as `numb_models`. Each template script in the list is used to train a model. Can be a `Dict`, the models share the same template training script. "
+    doc_init_models_paths = "the paths to initial models"
 
     return [
         Argument("config", dict, RunDPTrain.training_args(), optional=True, default=RunDPTrain.normalize_config({}), doc=doc_numb_models),
         Argument("numb_models", int, optional=True, default=4, doc=doc_numb_models),
         Argument("template_script", [list,str], optional=False, doc=doc_template_script),
+        Argument("init_models_paths", list, optional=True, doc=doc_init_models_paths, alias=['training_iter0_model_path']),
     ]
 
 def variant_train():

dpgen2/entrypoint/submit.py

@@ -303,7 +303,7 @@ def workflow_concurrent_learning(
     collect_data_config = normalize_step_dict(config.get('collect_data_config', default_config)) if old_style else config['step_configs']['collect_data_config']
     cl_step_config = normalize_step_dict(config.get('cl_step_config', default_config)) if old_style else config['step_configs']['cl_step_config']
     upload_python_packages = config.get('upload_python_packages', None)
-    init_models_paths = config.get('training_iter0_model_path', None) if old_style else config['train'].get('training_iter0_model_path', None)
+    init_models_paths = config.get('training_iter0_model_path', None) if old_style else config['train'].get('init_models_paths', None)
     if upload_python_packages is not None and isinstance(upload_python_packages, str):
         upload_python_packages = [upload_python_packages]
     if upload_python_packages is not None:

dpgen2/op/run_dp_train.py

@@ -1,4 +1,4 @@
-import os, json, dpdata, glob
+import os, json, dpdata, glob, shutil
 from pathlib import Path
 from dpgen2.utils.run_command import run_command
 from dpgen2.utils.chdir import set_directory
@@ -125,6 +125,14 @@ def execute(
         train_dict = RunDPTrain.write_other_to_input_script(
             train_dict, config, do_init_model, major_version)        
 
+        if RunDPTrain.skip_training(work_dir, train_dict, init_model, iter_data):
+            return OPIO({
+                "script" : work_dir / train_script_name,
+                "model" : work_dir / "frozen_model.pb",
+                "lcurve" : work_dir / "lcurve.out",
+                "log" : work_dir / "train.log",
+            })            
+
         with set_directory(work_dir):
             # open log
             fplog = open('train.log', 'w')
@@ -224,6 +232,30 @@ def write_other_to_input_script(
                 raise RuntimeError('unsupported DeePMD-kit major version', major_version)
         return odict
 
+    @staticmethod
+    def skip_training(
+            work_dir,
+            train_dict,
+            init_model,
+            iter_data,
+    ):
+        # we have init model and no iter data, skip training
+        if (init_model is not None) and \
+           (iter_data is None or len(iter_data) == 0) :
+            with set_directory(work_dir):
+                with open(train_script_name, 'w') as fp:
+                    json.dump(train_dict, fp, indent=4)
+                Path('train.log').write_text(
+                    f'We have init model {init_model} and '
+                    f'no iteration training data. '
+                    f'The training is skipped.\n'
+                )
+                Path('lcurve.out').touch()
+                shutil.copy(init_model, 'frozen_model.pb')
+            return True
+        else:
+            return False
+
     @staticmethod
     def decide_init_model(
             config,

tests/op/test_run_dp_train.py

@@ -577,7 +577,7 @@ def setUp(self):
 
 
     def tearDown(self):
-        for ii in ['init', self.task_path, self.task_name, 'foo' ]:
+        for ii in ['init', self.task_path, self.task_name, 'foo']:
             if Path(ii).exists():
                 shutil.rmtree(str(ii))
 
@@ -592,10 +592,7 @@ def test_update_input_dict_v2_empty_list(self):
         self.assertDictEqual(odict, self.expected_odict_v2)
 
 
-    @patch('dpgen2.op.run_dp_train.run_command')
-    def test_exec_v2_empty_list(self, mocked_run):
-        mocked_run.side_effect = [ (0, 'foo\n', ''), (0, 'bar\n', '') ]
-
+    def test_exec_v2_empty_list(self):
         config = self.config.copy()
         config['init_model_policy'] = 'no'
 
@@ -606,6 +603,9 @@ def test_exec_v2_empty_list(self, mocked_run):
         task_name = self.task_name
         work_dir = Path(task_name)
 
+        self.init_model = self.init_model.absolute()
+        self.init_model.write_text('this is init model')
+
         ptrain = RunDPTrain()
         out = ptrain.execute(
             OPIO({
@@ -621,26 +621,20 @@ def test_exec_v2_empty_list(self, mocked_run):
         self.assertEqual(out['model'], work_dir/'frozen_model.pb')
         self.assertEqual(out['lcurve'], work_dir/'lcurve.out')
         self.assertEqual(out['log'], work_dir/'train.log')
-
-        calls = [
-            call(['dp', 'train', train_script_name]),
-            call(['dp', 'freeze', '-o', 'frozen_model.pb']),
-        ]
-        mocked_run.assert_has_calls(calls)
-
+
         self.assertTrue(work_dir.is_dir())
         self.assertTrue(out['log'].is_file())
         self.assertEqual(out['log'].read_text(), 
-                         '#=================== train std out ===================\n'
-                         'foo\n'
-                         '#=================== train std err ===================\n'
-                         '#=================== freeze std out ===================\n'
-                         'bar\n'
-                         '#=================== freeze std err ===================\n'
+                         f'We have init model {self.init_model} and '
+                         f'no iteration training data. '
+                         f'The training is skipped.\n'
                          )
         with open(out['script']) as fp:
             jdata = json.load(fp)
             self.assertDictEqual(jdata, self.expected_odict_v2)
+        self.assertEqual(Path(out['model']).read_text(), "this is init model")
+
+        os.remove(self.init_model)
 
 
     @patch('dpgen2.op.run_dp_train.run_command')