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add DeePMD property tools #5471

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30351e9
feat: add DeePMD property tools
zhaiwenxi May 27, 2026
e9fe00f
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 27, 2026
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 28, 2026
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34 changes: 34 additions & 0 deletions .github/workflows/property_tools_tests.yml
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name: DeePMD Property Tools Tests

on:
push:
paths:
- "deepmd/deepmd_property_tools/**"
- ".github/workflows/property_tools_tests.yml"
pull_request:
paths:
- "deepmd/deepmd_property_tools/**"
- ".github/workflows/property_tools_tests.yml"

jobs:
test:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4

- name: Set up Python
uses: actions/setup-python@v5
with:
python-version: "3.10"

- name: Install lightweight test dependencies
run: |
python -m pip install --upgrade pip
python -m pip install numpy pytest

- name: Run unit tests
env:
PYTHONPATH: deepmd/deepmd_property_tools
run: |
python -m pytest deepmd/deepmd_property_tools/tests -v
41 changes: 41 additions & 0 deletions deepmd/deepmd_property_tools/DATA/dataset_demo.csv
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SMILES,Property
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68 changes: 68 additions & 0 deletions deepmd/deepmd_property_tools/DATA/mol_convert/id0.mol
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81 changes: 81 additions & 0 deletions deepmd/deepmd_property_tools/DATA/mol_convert/id1.mol
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67 changes: 67 additions & 0 deletions deepmd/deepmd_property_tools/DATA/mol_convert/id10.mol
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76 changes: 76 additions & 0 deletions deepmd/deepmd_property_tools/DATA/mol_convert/id11.mol
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