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node: $Format:%H$ | ||
node-date: $Format:%cI$ | ||
describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$ | ||
ref-names: $Format:%D$ |
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.git_archival.txt export-subst |
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name: Python package | ||
|
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on: | ||
- push | ||
- pull_request | ||
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jobs: | ||
build: | ||
runs-on: ubuntu-latest | ||
steps: | ||
- uses: actions/checkout@v4 | ||
- name: Set up Python | ||
uses: actions/setup-python@v5 | ||
with: | ||
python-version: 3.12 | ||
- run: curl -LsSf https://astral.sh/uv/install.sh | sh | ||
- name: Install dependencies | ||
run: uv pip install --system .[amber,ase,pymatgen,benchmark] rdkit openbabel-wheel | ||
- name: Run benchmarks | ||
uses: CodSpeedHQ/action@v2 | ||
with: | ||
token: ${{ secrets.CODSPEED_TOKEN }} | ||
run: pytest benchmark/ --codspeed |
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on: | ||
- push | ||
- pull_request | ||
|
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name: Type checker | ||
jobs: | ||
pyright: | ||
name: pyright | ||
runs-on: ubuntu-latest | ||
steps: | ||
- uses: actions/checkout@master | ||
- uses: actions/setup-python@v5 | ||
with: | ||
python-version: '3.12' | ||
- run: pip install uv | ||
- run: uv pip install --system -e .[amber,ase,pymatgen] rdkit openbabel-wheel | ||
- uses: jakebailey/pyright-action@v2 | ||
with: | ||
version: 1.1.363 |
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name: test Python import | ||
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on: | ||
- push | ||
- pull_request | ||
|
||
jobs: | ||
build: | ||
runs-on: ubuntu-latest | ||
steps: | ||
- uses: actions/checkout@v2 | ||
- uses: actions/setup-python@v2 | ||
with: | ||
python-version: '3.9' | ||
architecture: 'x64' | ||
- run: python -m pip install . | ||
- run: python -c 'import dpdata' | ||
name: test Python import | ||
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on: | ||
- push | ||
- pull_request | ||
|
||
jobs: | ||
build: | ||
runs-on: ubuntu-latest | ||
steps: | ||
- uses: actions/checkout@v4 | ||
- uses: actions/setup-python@v5 | ||
with: | ||
python-version: '3.9' | ||
architecture: 'x64' | ||
- run: python -m pip install uv | ||
- run: python -m uv pip install --system . | ||
- run: python -c 'import dpdata' |
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from __future__ import annotations | ||
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import subprocess | ||
import sys | ||
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import pytest | ||
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@pytest.mark.benchmark | ||
def test_import(): | ||
"""Test import dpdata.""" | ||
subprocess.check_output( | ||
[sys.executable, "-c", "'from dpdata import LabeledSystem'"] | ||
).decode("ascii") | ||
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@pytest.mark.benchmark | ||
def test_cli(): | ||
"""Test dpdata command.""" | ||
subprocess.check_output([sys.executable, "-m", "dpdata", "-h"]).decode("ascii") |
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Authors | ||
======= | ||
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Authors | ||
======= | ||
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.. git-shortlog-authors:: |
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name: dpdata | ||
channels: | ||
- https://repo.mamba.pm/conda-forge | ||
- conda-forge | ||
dependencies: | ||
- mamba | ||
- pip: | ||
- ..[docs] |
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from __future__ import annotations | ||
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__version__ = "unknown" |
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from __future__ import annotations | ||
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from dpdata.cli import dpdata_cli | ||
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if __name__ == "__main__": | ||
dpdata_cli() |
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