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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.
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.
Source: Codex global repository scan of deepmodeling/dpti at commit b719828.
Project: DeepModeling Agent Code Scan
Problem
The supported NVT temperature-path branch in
ti.make_tasks()never assignspres, but later passespres=presinto_gen_lammps_input(). This makes validens='nvt',path='t'task generation fail withUnboundLocalError.Code references
dpti/dpti/ti.py
Line 143 in b719828
dpti/dpti/ti.py
Line 150 in b719828
dpti/dpti/ti.py
Line 239 in b719828
dpti/dpti/ti.py
Line 248 in b719828
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 becausepreswas 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.