deepmodeling / deepmodeling/dpti

[Code scan] README workflow schema and DAG names do not match the code

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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
The README describes workflow configuration keys and DAG names that do not match the workflow implementation. For example, the README says to set `target_press`, `path`, and `ensemble`, while `workflow/DpFreeEnergy.py` reads `target_pres`, `ti_path`, and `ens`. The README also shows `HTI_taskflow`, but this workflow defines `TI_taskflow`.

Code references
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/README.md#L177
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/README.md#L182
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/README.md#L247
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy.py#L27
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy.py#L29
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy.py#L30
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/workflow/DpFreeEnergy.py#L318

Reproduction
Trigger `TI_taskflow` with a JSON based on the README table. `all_start_check()` will fail on the missing implementation keys, or users may trigger a DAG name that does not exist.

Expected result
The README and examples should use the exact accepted schema and DAG names, or the workflow should accept documented aliases.

Contributor guide

No contributing guide indexed for this repository

Research direction

Compare the README.md workflow examples at the cited sections with workflow/DpFreeEnergy.py, especially the configuration keys and TI_taskflow definition. Start by reading the implementation around the referenced lines, then trigger TI_taskflow with the README-based JSON and observe all_start_check(). Done means the documented schema and DAG names match the accepted implementation, or the documented aliases work without the reported failure.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
documentation
Issue type
Documentation
Difficulty
2/5
Estimated time
1-3 hours
Activity status
Active
Clarity
Mostly clear
Newbie friendliness
76/100

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