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fix: prescript op #354

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Merged
anyangml merged 6 commits into from
Aug 8, 2025
Merged

fix: prescript op #354

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0429f37
fix: use prescript to install dftd3 for dflow op
caic99 Aug 8, 2025
356b933
skip approval on manual run
caic99 Aug 8, 2025
8d388e2
add install script
caic99 Aug 8, 2025
e795dbf
try another approach
caic99 Aug 8, 2025
76c0a25
fix: check if the dispersion is None
caic99 Aug 8, 2025
518b576
fix wrong arg name
caic99 Aug 8, 2025
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1 change: 1 addition & 0 deletions .github/workflows/run.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -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 }}
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4 changes: 2 additions & 2 deletions lambench/models/ase_models.py
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Expand Up @@ -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 = []
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6 changes: 2 additions & 4 deletions lambench/workflow/dflow.py
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Expand Up @@ -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
Expand Down Expand Up @@ -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,
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