key added to Step for user reference

dpgen2/flow/block.py

@@ -72,6 +72,7 @@ def block_cl(
         name + '-prep-run-dp-train',
         template = prep_run_dp_train_op,
         parameters={
+            "block_id" : block_steps.inputs.parameters['block_id'],
             "train_config" : block_steps.inputs.parameters['train_config'],
             "numb_models": block_steps.inputs.parameters['numb_models'],
             "template_script": block_steps.inputs.parameters['template_script'],
@@ -81,19 +82,22 @@ def block_cl(
             "init_data" : block_steps.inputs.artifacts['init_data'],
             "iter_data" : block_steps.inputs.artifacts['iter_data'],
         },
+        key = "%s-prep-run-train" % block_steps.inputs.parameters["block_id"],
     )
     block_steps.add(prep_run_dp_train)
 
     prep_run_lmp = Step(
         name = name + '-prep-run-lmp',
         template = prep_run_lmp_op,
         parameters={
+            "block_id" : block_steps.inputs.parameters['block_id'],
             "lmp_task_grp": block_steps.inputs.parameters['lmp_task_grp'],
             "lmp_config": block_steps.inputs.parameters['lmp_config'],
         },
         artifacts={
             "models" : prep_run_dp_train.outputs.artifacts['models'],
         },
+        key = "%s-prep-run-lmp" % block_steps.inputs.parameters["block_id"],
     )
     block_steps.add(prep_run_lmp)
 
@@ -116,19 +120,22 @@ def block_cl(
             "trajs" : prep_run_lmp.outputs.artifacts['trajs'],
             "model_devis" : prep_run_lmp.outputs.artifacts['model_devis'],
         },
+        key = "%s-select-conf" % block_steps.inputs.parameters["block_id"],
     )
     block_steps.add(select_confs)
 
     prep_run_fp = Step(
         name = name + '-prep-run-fp',
         template = prep_run_fp_op,
         parameters={
+            "block_id" : block_steps.inputs.parameters['block_id'],
             "inputs": block_steps.inputs.parameters['fp_inputs'],            
             "fp_config": block_steps.inputs.parameters['fp_config'],            
         },
         artifacts={
             "confs" : select_confs.outputs.artifacts['confs'],
         },
+        key = "%s-prep-run-fp" % block_steps.inputs.parameters["block_id"],
     )
     block_steps.add(prep_run_fp)
 
@@ -149,6 +156,7 @@ def block_cl(
             "iter_data" : block_steps.inputs.artifacts['iter_data'],
             "labeled_data" : prep_run_fp.outputs.artifacts['labeled_data'],
         },
+        key = "%s-collect-data" % block_steps.inputs.parameters["block_id"],
     )
     block_steps.add(collect_data)
 

dpgen2/flow/loop.py

@@ -31,7 +31,7 @@
 from dpgen2.exploration.scheduler import ExplorationScheduler
 from dpgen2.exploration.report import ExplorationReport
 from dpgen2.exploration.task import ExplorationTaskGroup
-from dpgen2.exploration.conf_selector import ConfSelector
+from dpgen2.exploration.selector import ConfSelector
 from dpgen2.flow.block import block_cl
 
 class SchedulerWrapper(OP):
@@ -162,6 +162,7 @@ def loop (
             "init_data": steps.inputs.artifacts["init_data"],
             "iter_data": steps.inputs.artifacts["iter_data"],
         },
+        key = "%s-block" % steps.inputs.parameters["block_id"],
     )
     steps.add(block_step)
 
@@ -179,6 +180,7 @@ def loop (
         artifacts={
             "trajs" : block_step.outputs.artifacts['trajs'],
         },
+        key = "%s-scheduler" % steps.inputs.parameters["block_id"],
     )
     steps.add(scheduler_step)
 
@@ -194,6 +196,7 @@ def loop (
         },
         artifacts={
         },
+        key = "%s-id" % steps.inputs.parameters["block_id"],
     )
     steps.add(id_step)
 
@@ -321,8 +324,8 @@ def dpgen(
             "template_script" : steps.inputs.parameters['template_script'],
             "train_config" : steps.inputs.parameters['train_config'],
             "lmp_task_grp" : scheduler_step.outputs.parameters['lmp_task_grp'],
-            "lmp_config" : steps.inputs.parameters['lmp_config'],
             "conf_selector" : scheduler_step.outputs.parameters['conf_selector'],
+            "lmp_config" : steps.inputs.parameters['lmp_config'],
             "fp_inputs" : steps.inputs.parameters['fp_inputs'],
             "fp_config" : steps.inputs.parameters['fp_config'],
             "exploration_scheduler" : scheduler_step.outputs.parameters['exploration_scheduler'],

dpgen2/flow/prep_run_dp_train.py

@@ -37,6 +37,7 @@ def prep_run_dp_train(
         name=name,
         inputs=Inputs(
             parameters={
+                "block_id" : InputParameter(type=str, value=""),
                 "numb_models": InputParameter(type=int),
                 "template_script" : InputParameter(),
                 "train_config" : InputParameter(),
@@ -72,6 +73,7 @@ def prep_run_dp_train(
         },
         artifacts={
         },
+        key = "%s-prep-train" % train_steps.inputs.parameters["block_id"],
     )
     train_steps.add(prep_train)
 
@@ -99,6 +101,7 @@ def prep_run_dp_train(
             "iter_data": train_steps.inputs.artifacts['iter_data'],
         },
         with_param=argo_range(train_steps.inputs.parameters["numb_models"]),
+        key = "%s-run-train" % train_steps.inputs.parameters["block_id"],
     )
     train_steps.add(run_train)
 

dpgen2/flow/prep_run_fp.py

@@ -37,6 +37,7 @@ def prep_run_fp(
         name=name,
         inputs=Inputs(
             parameters={
+                "block_id" : InputParameter(type=str, value=""),
                 "inputs": InputParameter(),
                 "fp_config" : InputParameter(),
             },
@@ -70,6 +71,7 @@ def prep_run_fp(
         artifacts={
             "confs" : prep_run_steps.inputs.artifacts['confs'],
         },
+        key = "%s-prep-fp" % prep_run_steps.inputs.parameters["block_id"],
     )
     prep_run_steps.add(prep_fp)
 
@@ -94,6 +96,7 @@ def prep_run_fp(
             'task_path' : prep_fp.outputs.artifacts['task_paths'],
         },
         with_param=argo_range(argo_len(prep_fp.outputs.parameters["task_names"])),
+        key = "%s-run-fp" % prep_run_steps.inputs.parameters["block_id"],
     )
     prep_run_steps.add(run_fp)
 

dpgen2/flow/prep_run_lmp.py

@@ -37,6 +37,7 @@ def prep_run_lmp(
         name=name,
         inputs=Inputs(
             parameters={
+                "block_id" : InputParameter(type=str, value=""),
                 "lmp_task_grp": InputParameter(type=int),
                 "lmp_config" : InputParameter()
             },
@@ -70,6 +71,7 @@ def prep_run_lmp(
         },
         artifacts={
         },
+        key = "%s-prep-lmp" % prep_run_steps.inputs.parameters["block_id"],
     )
     prep_run_steps.add(prep_lmp)
 
@@ -96,6 +98,7 @@ def prep_run_lmp(
         },
         # with_sequence=argo_sequence(argo_len(prep_lmp.outputs.parameters["task_names"])),
         with_param=argo_range(argo_len(prep_lmp.outputs.parameters["task_names"])),
+        key = "%s-run-lmp" % prep_run_steps.inputs.parameters["block_id"],
     )
     prep_run_steps.add(run_lmp)
 

tests/test_loop.py

@@ -50,12 +50,10 @@
 from dpgen2.flow.block import block_cl
 from dpgen2.exploration.task import ExplorationTask, ExplorationTaskGroup
 from dpgen2.fp.vasp import VaspInputs
-from dpgen2.exploration.stage import ExplorationStage
-from dpgen2.exploration.report import ExplorationReport
 from dpgen2.flow.loop import dpgen, loop
-from dpgen2.exploration.task import ExplorationTaskGroup
-from dpgen2.exploration.trust_level import TrustLevel
-from dpgen2.exploration.conf_selector import TrustLevelConfSelector
+from dpgen2.exploration.report import ExplorationReport
+from dpgen2.exploration.task import ExplorationTaskGroup, ExplorationStage
+from dpgen2.exploration.selector import TrustLevelConfSelector, TrustLevel
 
 from dpgen2.constants import (
     train_task_pattern,