deepmodeling / deepmodeling/dpti
[Code scan] AiiDA workflow script starts work at import time
- Dominant language
- Python
- Stars
- 42
- Forks
- 27
- PR merge metrics
- No merged PRs in 30d
Description
Source: Codex global repository scan of deepmodeling/dpti at commit b719828e7eeb571bd26411430197cd74ea78e38c.
Project: https://github.com/orgs/deepmodeling/projects/27
Problem
`workflow/DpFreeEnergy-aiida.py` performs side effects at import/module execution time: it loads an AiiDA profile, reads `../examples/FreeEnergy.json`, constructs an AiiDA `Dict`, and calls `TI_workflow()`. This makes parser scans or accidental imports capable of starting work or failing on a cwd-dependent path.
Code references
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy-aiida.py#L14
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy-aiida.py#L326
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy-aiida.py#L331
Reproduction
Run from the repository root:
```bash
python workflow/DpFreeEnergy-aiida.py
```
The script tries to read `../examples/FreeEnergy.json`, which is outside this repository's `examples/` directory; if that path existed, it would proceed to run the workflow immediately.
Expected result
Executable workflow code should be guarded by `if __name__ == '__main__':` and should resolve example paths relative to the script or repository root.
Contributor guide
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Assessment
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