Move vasp inputs to fp_config (#85)

* mv vasp_inputs to fp_config * fix UTs * fix UTs * fix mocked ops * fix bugs * fix bug of import * do not do strict argcheck in run vasp op Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
deepmodeling · Oct 14, 2022 · c8bea40 · c8bea40
1 parent 2f6643e
commit c8bea40
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Showing 11 changed files with 26 additions and 46 deletions.
diff --git a/dpgen2/entrypoint/submit.py b/dpgen2/entrypoint/submit.py
@@ -350,6 +350,7 @@ def workflow_concurrent_learning(
         incar_template_name = incar_file,
         potcar_names = fp_pp_files,
     )
+    fp_config['inputs'] = fp_inputs
     init_data_prefix = config.get('init_data_prefix') if old_style else config['inputs']['init_data_prefix']
     init_data = config['init_data_sys'] if old_style else config['inputs']['init_data_sys']
     if init_data_prefix is not None:
@@ -374,7 +375,6 @@ def workflow_concurrent_learning(
             "train_config" : train_config,
             "lmp_config" : lmp_config,
             "fp_config" : fp_config,
-            'fp_inputs' : fp_inputs,
             "exploration_scheduler" : scheduler,
         },
         artifacts = {

diff --git a/dpgen2/flow/dpgen_loop.py b/dpgen2/flow/dpgen_loop.py
@@ -130,7 +130,6 @@ def __init__(
             "fp_config" : InputParameter(),
             "exploration_scheduler" : InputParameter(),
             "lmp_task_grp" : InputParameter(),
-            "fp_inputs" : InputParameter(),
         }
         self._input_artifacts={
             "init_models" : InputArtifact(optional=True),
@@ -220,7 +219,6 @@ def __init__(
             "train_config" : InputParameter(),
             "lmp_config" : InputParameter(),
             "fp_config" : InputParameter(),
-            "fp_inputs" : InputParameter(),
             "exploration_scheduler" : InputParameter(),
         }
         self._input_artifacts={
@@ -313,7 +311,6 @@ def _loop (
             "lmp_config" : steps.inputs.parameters["lmp_config"],
             "conf_selector" : steps.inputs.parameters["conf_selector"],
             "fp_config" : steps.inputs.parameters["fp_config"],
-            "fp_inputs" : steps.inputs.parameters["fp_inputs"],
             "lmp_task_grp" : steps.inputs.parameters["lmp_task_grp"],
         },
         artifacts={
@@ -375,7 +372,6 @@ def _loop (
             "lmp_config" : steps.inputs.parameters["lmp_config"],
             "conf_selector" : scheduler_step.outputs.parameters["conf_selector"],
             "fp_config" : steps.inputs.parameters["fp_config"],
-            "fp_inputs" : steps.inputs.parameters["fp_inputs"],
             "exploration_scheduler" : scheduler_step.outputs.parameters["exploration_scheduler"],
             "lmp_task_grp" : scheduler_step.outputs.parameters["lmp_task_grp"],
         },
@@ -473,7 +469,6 @@ def _dpgen(
             "conf_selector" : scheduler_step.outputs.parameters['conf_selector'],
             "lmp_config" : steps.inputs.parameters['lmp_config'],
             "fp_config" : steps.inputs.parameters['fp_config'],
-            "fp_inputs" : steps.inputs.parameters['fp_inputs'],
             "exploration_scheduler" : scheduler_step.outputs.parameters['exploration_scheduler'],
             "lmp_task_grp" : scheduler_step.outputs.parameters['lmp_task_grp'],
         },

diff --git a/dpgen2/op/prep_vasp.py b/dpgen2/op/prep_vasp.py
@@ -41,8 +41,8 @@ class PrepVasp(OP):
     @classmethod
     def get_input_sign(cls):
         return OPIOSign({
+            "config" : BigParameter(dict),
             "type_map": List[str],
-            "inputs": BigParameter(VaspInputs),
             "confs" : Artifact(List[Path]),
         })
 
@@ -66,7 +66,7 @@ def execute(
         ip : dict
             Input dict with components:
 
-            - `inputs` : (`VaspInputs`) Definitions for the VASP inputs
+            - `config` : (`dict`) Should have `config['inputs']`, which is of type `VaspInputs` and definites the VASP inputs
             - `confs` : (`Artifact(List[Path])`) Configurations for the VASP tasks. Stored in folders as deepmd/npy format. Can be parsed as dpdata.MultiSystems. 
         
         Returns
@@ -78,7 +78,7 @@ def execute(
             - `task_paths`: (`Artifact(List[Path])`) The parepared working paths of the tasks. Contains all input files needed to start the VASP. The order fo the Paths should be consistent with `op["task_names"]`
         """
 
-        inputs = ip['inputs']        
+        inputs = ip['config']['inputs']
         confs = ip['confs']
         type_map = ip['type_map']
 

diff --git a/dpgen2/op/run_vasp.py b/dpgen2/op/run_vasp.py
@@ -5,6 +5,7 @@
     Artifact,
     TransientError,
     FatalError,
+    BigParameter,
 )
 import os, json, dpdata
 from pathlib import Path
@@ -44,7 +45,7 @@ class RunVasp(OP):
     @classmethod
     def get_input_sign(cls):
         return OPIOSign({
-            "config" : dict,
+            "config" : BigParameter(dict),
             "task_name": str,
             "task_path" : Artifact(Path),
         })
@@ -85,7 +86,7 @@ def execute(
             On the failure of VASP execution. 
         """
         config = ip['config'] if ip['config'] is not None else {}
-        config = RunVasp.normalize_config(config)
+        config = RunVasp.normalize_config(config, strict=False)
         command = config['command']
         log_name = config['log']
         out_name = config['out']
@@ -131,11 +132,11 @@ def vasp_args():
         ]
 
     @staticmethod
-    def normalize_config(data = {}):
+    def normalize_config(data = {}, strict=True):
         ta = RunVasp.vasp_args()
         base = Argument("base", dict, ta)
         data = base.normalize_value(data, trim_pattern="_*")
-        base.check_value(data, strict=True)
+        base.check_value(data, strict=strict)
         return data
 
 

diff --git a/dpgen2/superop/block.py b/dpgen2/superop/block.py
@@ -54,7 +54,6 @@ def __init__(
             "conf_selector" : InputParameter(),
             "fp_config" : InputParameter(),
             "lmp_task_grp" : InputParameter(),
-            "fp_inputs" : InputParameter(),
         }
         self._input_artifacts={
             "init_models" : InputArtifact(optional=True),
@@ -214,7 +213,6 @@ def _block_cl(
         parameters={
             "block_id" : block_steps.inputs.parameters['block_id'],
             "fp_config": block_steps.inputs.parameters['fp_config'],            
-            "inputs": block_steps.inputs.parameters['fp_inputs'],            
             "type_map": block_steps.inputs.parameters["type_map"],
         },
         artifacts={

diff --git a/dpgen2/superop/prep_run_fp.py b/dpgen2/superop/prep_run_fp.py
@@ -47,7 +47,6 @@ def __init__(
             "block_id" : InputParameter(type=str, value=""),
             "fp_config" : InputParameter(),
             "type_map" : InputParameter(),
-            "inputs": InputParameter(),
         }
         self._input_artifacts = {
             "confs" : InputArtifact()
@@ -142,8 +141,8 @@ def _prep_run_fp(
             **prep_template_config,
         ),
         parameters={
+            "config" : prep_run_steps.inputs.parameters["fp_config"],
             "type_map" : prep_run_steps.inputs.parameters['type_map'],
-            "inputs": prep_run_steps.inputs.parameters['inputs'],
         },
         artifacts={
             "confs" : prep_run_steps.inputs.artifacts['confs'],

diff --git a/tests/mocked_ops.py b/tests/mocked_ops.py
@@ -349,7 +349,7 @@ def execute(
         confs = ip['confs']
         # incar_temp = ip['incar_temp']
         # potcars = ip['potcars']
-        vasp_input = ip['inputs']
+        vasp_input = ip['config']['inputs']
         type_map = ip['type_map']
         if not (type_map == ['H', 'O']):
             raise FatalError

diff --git a/tests/op/test_prep_vasp.py b/tests/op/test_prep_vasp.py
@@ -76,7 +76,7 @@ def test(self):
         vi = VaspInputs(0.1, True, iincar, ipotcar)
         op = PrepVasp()
         opout = op.execute(OPIO({
-            'inputs': vi,
+            'config': {'inputs' : vi},
             'confs' : self.confs,
             'type_map' : self.type_map,
         }))

diff --git a/tests/test_block_cl.py b/tests/test_block_cl.py
@@ -205,8 +205,7 @@ def test(self):
                 "train_config" : {},
                 "lmp_config" : {},
                 "conf_selector" : self.conf_selector,
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "lmp_task_grp" : self.task_group_list,
             },
             artifacts = {

diff --git a/tests/test_dpgen_loop.py b/tests/test_dpgen_loop.py
@@ -256,8 +256,7 @@ def test(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler,
             },
             artifacts = {
@@ -566,8 +565,7 @@ def test_update_artifact(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -638,8 +636,7 @@ def test_update_artifact(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_1,
             },
             artifacts = {
@@ -710,8 +707,7 @@ def test_update_artifact_scheduler(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -791,8 +787,7 @@ def test_update_artifact_scheduler(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -862,8 +857,7 @@ def test_update_slice_item_input(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -930,8 +924,7 @@ def test_update_slice_item_input(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -1013,8 +1006,7 @@ def test_update_slice_item_output(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -1079,8 +1071,7 @@ def test_update_slice_item_output(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -1164,8 +1155,7 @@ def test_update_slice_item_output_1(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {
@@ -1229,8 +1219,7 @@ def test_update_slice_item_output_1(self):
                 "template_script" : self.template_script,
                 "train_config" : {},
                 "lmp_config" : {},
-                "fp_config" : {},
-                'fp_inputs' : self.vasp_inputs,
+                "fp_config" : {'inputs' : self.vasp_inputs},
                 "exploration_scheduler" : self.scheduler_0,
             },
             artifacts = {

diff --git a/tests/test_prep_run_vasp.py b/tests/test_prep_run_vasp.py
@@ -115,7 +115,7 @@ def test(self):
             )
         out = op.execute( OPIO({
             'confs' : self.confs,
-            'inputs' : vasp_inputs,
+            'config' : {'inputs' : vasp_inputs},
             'type_map' : self.type_map,
         }) )
         tdirs = check_vasp_tasks(self, self.ntasks)
@@ -234,9 +234,8 @@ def test(self):
             'prep-run-step', 
             template = steps,
             parameters = {
-                "fp_config": {},
                 'type_map' : self.type_map,
-                'inputs' : vasp_inputs,
+                'fp_config' : {'inputs' : vasp_inputs},
             },
             artifacts = {
                 "confs" : self.confs,