deepmodeling / deepmodeling/dpti

[Code scan] NVT TI task generation references an unset pressure

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Dominant language
Python
Stars
42
Forks
27
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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 supported NVT temperature-path branch in `ti.make_tasks()` never assigns `pres`, but later passes `pres=pres` into `_gen_lammps_input()`. This makes valid `ens='nvt'`, `path='t'` task generation fail with `UnboundLocalError`.

Code references
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/dpti/ti.py#L143
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/dpti/ti.py#L150
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/dpti/ti.py#L239
https://github.com/deepmodeling/dpti/blob/b719828e7eeb571bd26411430197cd74ea78e38c/dpti/ti.py#L248

Reproduction
Call `ti.make_tasks()` with minimal valid NVT/T-path settings. The branch accepts the configuration at lines 143-150, then fails when building the first task because `pres` was not defined.

Expected result
NVT task generation should either not pass pressure to `_gen_lammps_input()` or initialize a harmless/default pressure value for the generator.

Contributor guide

No contributing guide indexed for this repository

Research direction

Start in dpti/ti.py at the NVT temperature-path branches around lines 143-150 and trace the call to _gen_lammps_input() around lines 239-248. Reproduce the issue with minimal valid NVT/T-path settings, then verify that task generation completes without an UnboundLocalError and handles pressure as expected.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
2/5
Estimated time
1-3 hours
Activity status
Quiet
Clarity
Clearly specified
Newbie friendliness
74/100

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