Merge pull request #354 from deepmodeling/fix-prescript-op

fix: prescript op

Author: anyangml

.github/workflows/run.yml

@@ -34,6 +34,7 @@ jobs:
 
     - name: Manual Approval
       uses: trstringer/manual-approval@v1
+      if: github.event_name == 'push'
       with:
         secret: ${{ github.token }}
         approvers: ${{ vars.APPROVERS }}

lambench/models/ase_models.py

@@ -284,9 +284,9 @@ def run_ase_dptest(
         dpdata.LabeledSystem.register_data_type(datatype)
 
         calc = model.calc
-        if dispersion_correction:
+        if dispersion_correction is not None:
             calc = SumCalculator(
-                [calc, DFTD3(method="PBE", dispersion_correction=dispersion_correction)]
+                [calc, DFTD3(method="PBE", damping=dispersion_correction)]
             )
 
         energy_err = []

lambench/workflow/dflow.py

@@ -14,8 +14,6 @@
 from dflow.python import OP, Artifact, PythonOPTemplate
 
 import dpdata
-import dftd3
-import pycparser
 
 import lambench
 from lambench.models.basemodel import BaseLargeAtomModel
@@ -63,9 +61,9 @@ def submit_tasks_dflow(
                 image=model.virtualenv,
                 envs={k: v for k, v in os.environ.items() if k.startswith("MYSQL")},
                 python_packages=[
-                    Path(package.__path__[0])
-                    for package in [lambench, dpdata, dftd3, pycparser]
+                    Path(package.__path__[0]) for package in [lambench, dpdata]
                 ],
+                pre_script="import os\nos.system('pip install dftd3')\n",
             ),
             parameters={
                 "task": task,