fix: honor dflow local debug mode

docs/quickcli.md

@@ -10,6 +10,17 @@ dpgen2 submit input.json
 where `input.json` is the input script. A guide of writing the script is found [here](inputscript).
 When a workflow is submitted, a ID (WFID) of the workflow will be printed for later reference.
 
+### Run locally without Bohrium or Kubernetes
+
+dflow debug mode executes workflow steps on the local machine. Enable it before submitting:
+
+```bash
+export DFLOW_MODE=debug
+dpgen2 submit input.json
+```
+
+In this mode, omit `bohrium_config` or set it to `null`; no username, password, or project ID is required. `dflow_config` and `dflow_s3_config` may also be omitted unless a local customization needs them. Commands referenced by the step configurations must be installed and runnable on the local machine. The legacy `DFLOW_DEBUG=1` environment variable remains supported.
+
 ## Check the convergence of a workflow
 The convergence of stages of the workflow can be checked by the `status` command. It prints the indexes of the finished stages, iterations, and the accurate, candidate and failed ratio of explored configurations of each iteration.
 ```bash

dpgen2/entrypoint/args.py

@@ -312,7 +312,7 @@ def caly_args():
             dict,
             run_expl_caly_conf_args(),
             optional=True,
-            default=RunLmp.normalize_config({}),
+            default={},
             doc=doc_config,
         ),
         Argument(
@@ -808,7 +808,10 @@ def dpgen_step_config_args(default_config):
 
 
 def submit_args(default_step_config=normalize_step_dict({})):
-    doc_bohrium_config = "Configurations for the Bohrium platform."
+    doc_bohrium_config = (
+        "Configurations for the Bohrium platform. Omit this section or set it "
+        "to null when running locally with dflow debug mode."
+    )
     doc_step_configs = "Configurations for executing dflow steps"
     doc_upload_python_packages = "Upload python package, for debug purpose"
     doc_inputs = "The input parameter and artifacts for dpgen2"

dpgen2/entrypoint/common.py

@@ -29,7 +29,9 @@ def global_config_workflow(
     # dflow_config, dflow_s3_config
     workflow_config_from_dict(wf_config)
 
-    if os.getenv("DFLOW_DEBUG"):
+    # dflow documents DFLOW_MODE=debug, while older DPGEN2 examples use
+    # DFLOW_DEBUG. Accept both before touching any remote-platform credentials.
+    if os.getenv("DFLOW_DEBUG") or os.getenv("DFLOW_MODE", "").lower() == "debug":
         dflow.config["mode"] = "debug"
         return None
 

tests/entrypoint/test_local_mode.py

@@ -0,0 +1,46 @@
+import os
+import unittest
+from unittest import (
+    mock,
+)
+
+import dflow
+
+# isort: off
+from .context import (
+    dpgen2,
+)
+from dpgen2.entrypoint.common import (
+    global_config_workflow,
+)
+
+# isort: on
+
+
+class TestLocalMode(unittest.TestCase):
+    @mock.patch("dpgen2.entrypoint.common.bohrium_config_from_dict")
+    @mock.patch.dict(os.environ, {"DFLOW_MODE": "debug"}, clear=True)
+    def test_dflow_mode_debug_skips_bohrium_configuration(self, mocked_bohrium):
+        previous_mode = dflow.config.get("mode")
+        self.addCleanup(dflow.config.__setitem__, "mode", previous_mode)
+
+        global_config_workflow(
+            {
+                # Invalid on purpose: debug mode must return before reading it.
+                "bohrium_config": {"username": "not-used"},
+            }
+        )
+
+        self.assertEqual(dflow.config["mode"], "debug")
+        mocked_bohrium.assert_not_called()
+
+    @mock.patch("dpgen2.entrypoint.common.bohrium_config_from_dict")
+    @mock.patch.dict(os.environ, {"DFLOW_DEBUG": "1"}, clear=True)
+    def test_legacy_dflow_debug_skips_bohrium_configuration(self, mocked_bohrium):
+        previous_mode = dflow.config.get("mode")
+        self.addCleanup(dflow.config.__setitem__, "mode", previous_mode)
+
+        global_config_workflow({"bohrium_config": {"username": "not-used"}})
+
+        self.assertEqual(dflow.config["mode"], "debug")
+        mocked_bohrium.assert_not_called()

tests/entrypoint/test_submit_args.py

@@ -11,12 +11,16 @@
 
 import dpdata
 import numpy as np
+from dargs import (
+    Argument,
+)
 
 # isort: off
 from .context import (
     dpgen2,
 )
 from dpgen2.entrypoint.args import (
+    caly_args,
     normalize,
 )
 from dpgen2.op import (
@@ -155,6 +159,16 @@ def test_bohrium(self):
             },
         )
 
+    def test_calypso_default_config_matches_schema(self):
+        """Keep an omitted CALYPSO config free of LAMMPS-only defaults."""
+        config_arg = next(arg for arg in caly_args() if arg.name == "config")
+        schema = Argument("calypso", dict, [config_arg])
+
+        normalized = schema.normalize_value({})
+
+        schema.check_value(normalized, strict=True)
+        self.assertEqual(normalized["config"], {})
+
 
 old_str = textwrap.dedent(
     """