Adaptive lower trust level (#118)

This PR introduce **breaking** change:
- introduce `convergence` key in the `explore` session of the input
script. This key provides the method of checking exploration
convergence. Now the options are `fixed-levels` and `adaptive-lower`.

Main changes of this PR:
- implement the adaptive lower trust level 
- convergence is reached when the lower trust level does not change much
over iterations.
- remove TrustLevel
- new interface of `ExplorationReportTrustLevels`

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

dpgen2/entrypoint/args.py

@@ -14,6 +14,7 @@
 )
 from dpgen2.fp import fp_styles
 from dpgen2.conf import conf_styles
+from dpgen2.exploration.report import conv_styles
 
 def dp_train_args():
     doc_numb_models = "Number of models trained for evaluating the model deviation"
@@ -34,34 +35,51 @@ def variant_train():
         Argument("dp", dict, dp_train_args()),
     ], doc=doc)
 
+
+def variant_conv():
+    doc = "the type of the convergence check"
+    var_list = []
+    for kk in conv_styles.keys():
+        var_list.append(
+            Argument(kk, dict, conv_styles[kk].args())
+        )
+    return Variant("type", var_list, doc=doc,)
+
+
+def variant_conf():
+    doc = "the type of the configuration generator"
+    var_list = []
+    for kk in conf_styles.keys():
+        var_list.append(
+            Argument(kk, dict, conf_styles[kk].args())
+        )
+    return Variant("type", var_list, doc=doc,)
+
+
 def lmp_args():
     doc_config = "Configuration of lmp exploration"
     doc_max_numb_iter = "Maximum number of iterations per stage"
-    doc_conv_accuracy = "Convergence accuracy"
     doc_fatal_at_max = "Fatal when the number of iteration per stage reaches the `max_numb_iter`"
-    doc_f_trust_lo = "Lower trust level of force model deviation"
-    doc_f_trust_hi = "Higher trust level of force model deviation"
-    doc_v_trust_lo = "Lower trust level of virial model deviation"
-    doc_v_trust_hi = "Higher trust level of virial model deviation"
     doc_output_nopbc = "Remove pbc of the output configurations"
+    doc_convergence = "The method of convergence check."
     doc_configuration_prefix = "The path prefix of lmp initial configurations"
     doc_configuration = "A list of initial configurations."
     doc_stages = "A list of exploration stages."
 
     return [
         Argument("config", dict, RunLmp.lmp_args(), optional=True, default=RunLmp.normalize_config({}), doc=doc_config),
         Argument("max_numb_iter", int, optional=True, default=10, doc=doc_max_numb_iter),
-        Argument("conv_accuracy", float, optional=True, default=0.9, doc=doc_conv_accuracy),
         Argument("fatal_at_max", bool, optional=True, default=True, doc=doc_fatal_at_max),
-        Argument("f_trust_lo", float, optional=False, doc=doc_f_trust_lo),
-        Argument("f_trust_hi", float, optional=False, doc=doc_f_trust_hi),
-        Argument("v_trust_lo", float, optional=True, default=None, doc=doc_v_trust_lo),
-        Argument("v_trust_hi", float, optional=True, default=None, doc=doc_v_trust_hi),
         Argument("output_nopbc", bool, optional=True, default=False, doc=doc_output_nopbc),
+        Argument("convergence", list, 
+                 [], [variant_conv()], 
+                 optional=False,
+                 doc=doc_convergence
+                 ),
         Argument("configuration_prefix", str, optional=True, default=None, doc=doc_configuration_prefix),
         Argument("configurations", list, 
                  [], [variant_conf()], 
-                 optional=False, repeat=True,                 
+                 optional=False, repeat=True,
                  doc=doc_configuration, alias=["configuration"]),
         Argument("stages", list, optional=False, doc=doc_stages),
     ]
@@ -108,16 +126,6 @@ def variant_fp():
     return Variant("type", fp_list, doc=doc)
 
 
-def variant_conf():
-    doc = "the type of the configuration generator"
-    var_list = []
-    for kk in conf_styles.keys():
-        var_list.append(
-            Argument(kk, dict, conf_styles[kk].args())
-        )
-    return Variant("type", var_list, doc=doc,)
-
-
 def input_args():
     doc_type_map = 'The type map. e.g. ["Al", "Mg"]. Al and Mg will have type 0 and 1, respectively.'
     doc_mass_map = "The mass map. e.g. [27., 24.]. Al and Mg will be set with mass 27. and 24. amu, respectively."

dpgen2/entrypoint/submit.py

@@ -49,6 +49,9 @@
 from dpgen2.conf import (
     conf_styles,
 )
+from dpgen2.exploration.report import (
+    conv_styles,
+)
 from dpgen2.exploration.scheduler import (
     ExplorationScheduler,
     ConvergenceCheckStageScheduler,
@@ -62,7 +65,6 @@
 )
 from dpgen2.exploration.selector import (
     ConfSelectorFrames,
-    TrustLevel,
 )
 from dpgen2.exploration.render import (
     TrajRenderLammps,
@@ -194,16 +196,16 @@ def make_naive_exploration_scheduler(
     mass_map = config['mass_map'] if old_style else config['inputs']['mass_map']
     type_map = config['type_map'] if old_style else config['inputs']['type_map']
     numb_models = config['numb_models'] if old_style else config['train']['numb_models']
-    fp_task_max = config['fp_task_max'] if old_style else config['fp']['task_max']
-    conv_accuracy = config['conv_accuracy'] if old_style else config['explore']['conv_accuracy']
+    fp_task_max = config['fp_task_max'] if old_style else config['fp']['task_max']    
     max_numb_iter = config['max_numb_iter'] if old_style else config['explore']['max_numb_iter']
-    output_nopbc = False if old_style else config['explore']['output_nopbc']
     fatal_at_max = config.get('fatal_at_max', True) if old_style else config['explore']['fatal_at_max']
+    convergence = config['explore']['convergence']
+    output_nopbc = False if old_style else config['explore']['output_nopbc']
     scheduler = ExplorationScheduler()
 
     sys_configs_lmp = []
     for sys_config in sys_configs:
-        conf_style = sys_config.pop("type")        
+        conf_style = sys_config.pop("type")
         generator = conf_styles[conf_style](**sys_config)
         sys_configs_lmp.append(generator.get_file_content(type_map))
 
@@ -234,15 +236,9 @@ def make_naive_exploration_scheduler(
             )
             tasks = tgroup.make_task()
             stage.add_task_group(tasks)
-        # trust level
-        trust_level = TrustLevel(
-            config['model_devi_f_trust_lo'] if old_style else config['explore']['f_trust_lo'],
-            config['model_devi_f_trust_hi'] if old_style else config['explore']['f_trust_hi'],
-            level_v_lo=config.get('model_devi_v_trust_lo') if old_style else config['explore']['v_trust_lo'],
-            level_v_hi=config.get('model_devi_v_trust_hi') if old_style else config['explore']['v_trust_hi'],
-        )
         # report
-        report = ExplorationReportTrustLevels(trust_level, conv_accuracy)
+        conv_style = convergence.pop("type")
+        report = conv_styles[conv_style](**convergence)
         render = TrajRenderLammps(nopbc=output_nopbc)
         # selector
         selector = ConfSelectorFrames(

dpgen2/exploration/report/__init__.py

@@ -4,3 +4,11 @@
 from .report_trust_levels import (
     ExplorationReportTrustLevels,
 )
+from .report_adaptive_lower import (
+    ExplorationReportAdaptiveLower,
+)
+
+conv_styles = {
+    "fixed-levels" : ExplorationReportTrustLevels,
+    "adaptive-lower" : ExplorationReportAdaptiveLower,
+}

dpgen2/exploration/report/report.py

@@ -30,8 +30,22 @@ def record(
         pass
 
     @abstractmethod
-    def converged(self) -> bool :
-        r"""If the exploration is converged"""
+    def converged(
+            self, 
+            reports,
+    )->bool:
+        r"""Check if the exploration is converged. 
+        
+        Parameters
+        ----------
+        reports List[ExplorationReportTrustLevels]
+                Historical reports
+        
+        Returns
+        -------
+        converged  bool
+                If the exploration is converged.
+        """
         pass
 
     def no_candidate(self) -> bool: