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fix: revert proxy #451

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Merged
anyangml merged 1 commit into from
Aug 26, 2026
Merged

fix: revert proxy #451

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3 changes: 2 additions & 1 deletion lambench/models/ase_models.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,6 @@
from ase.io import write
from ase.optimize import FIRE
from ase.calculators.emt import EMT
from dftd3.ase import DFTD3
from tqdm import tqdm

from lambench.models.basemodel import BaseLargeAtomModel
Expand Down Expand Up @@ -379,6 +378,8 @@ def run_ase_dptest(

calc = model.calc
if dispersion_correction is not None:
from dftd3.ase import DFTD3

calc = SumCalculator(
[calc, DFTD3(method="PBE", damping=dispersion_correction)]
)
Expand Down
23 changes: 1 addition & 22 deletions lambench/workflow/dflow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,27 +19,6 @@
from lambench.models.basemodel import BaseLargeAtomModel
from lambench.tasks.base_task import BaseTask

# ASEModel imports dftd3 at module load, so the worker must install it before
# `from lambench.workflow.dflow import run_task_op`. PythonOPTemplate prepends
# this block to `script`. Do not use str.format placeholders here: dflow calls
# pre_script.format(tmp_root=...). Worker images often pin a Tsinghua PyPI
# mirror that 403s on dftd3 wheels; force indexes that Bohrium can reach.
_DFTD3_PRE_SCRIPT = """\
import importlib.util
import os
import subprocess
import sys

os.environ.pop("PIP_INDEX_URL", None)
os.environ.pop("PIP_EXTRA_INDEX_URL", None)
if importlib.util.find_spec("dftd3") is None:
install = [sys.executable, "-m", "pip", "install", "dftd3"]
try:
subprocess.check_call(install + ["--index-url", "https://mirrors.aliyun.com/pypi/simple", "--trusted-host", "mirrors.aliyun.com"])
except subprocess.CalledProcessError:
subprocess.check_call(install + ["--index-url", "https://pypi.org/simple", "--trusted-host", "pypi.org"])
"""


@OP.function
def run_task_op(
Expand Down Expand Up @@ -93,7 +72,7 @@ def submit_tasks_dflow(
python_packages=[
Path(package.__path__[0]) for package in [lambench, dpdata]
],
pre_script=_DFTD3_PRE_SCRIPT,
pre_script="import os\nos.system('pip install dftd3')\n",
),
parameters={
"task": task,
Expand Down
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