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Improve robustness of openmx/md cell parsing and support new output format #1102

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Improve robustness of openmx/md cell parsing and support new output format

Improve robustness of openmx/md cell parsing and support new output format #1102

Workflow file for this run

.github/workflows/benchmark.yml at 56c6e3b
name: Benchmark
on:
- push
- pull_request
jobs:
benchmark:
if: ${{ github.repository_owner == 'deepmodeling' }}
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v6
- name: Set up Python
uses: actions/setup-python@v6
with:
python-version: 3.12
- uses: astral-sh/setup-uv@v7
with:
enable-cache: true
cache-dependency-glob: |
**/requirements*.txt
**/pyproject.toml
- name: Install dependencies
run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit openbabel-wheel
- name: Run benchmarks
uses: CodSpeedHQ/action@v4
with:
token: ${{ secrets.CODSPEED_TOKEN }}
mode: walltime
run: pytest benchmark/ --codspeed