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

[njzjz]

Source: Codex global repository scan of deepmodeling/dpti at commit b719828.
Project: DeepModeling Agent Code Scan

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

dpti/README.md

Line 177 in b719828

airflow trigger_dag HTI_taskflow --conf $(printf "%s" $(cat FreeEnergy.json))

dpti/README.md

Line 182 in b719828

1. We usually want to calculate the free energy of a metal at a specific pressure or temperature. And the crystal structure of the metal can be various. For example, we want to calculate the free energy of metal Sn of bcc structure at 200 K and 50000 bar (5GPa). In order to caculate the per atom free energy of metal Sn. First, We must prepare a configuration file named bcc.lmp and modify the [FreeEnergy.json](#ULX0o) or [FreeEnergyLiquid.json](#WuLBQ) and modify the key-value pair like "structure": "bcc", "target_temp": 200, "target_press" : 50000. And decide whether to integrate along the t(temperature) path or along the p(pressure) path . Modify the "path" key-value pair for this. The key-value pair "ensemble" for lammps MD simulation. Usually the ensemble shoule be consistent with the crystal intrinsic structure. That means we should set "npt-iso" for structure "bcc" to keep the simulation box changes simultaneously in x, y, z directions.

dpti/README.md

Line 247 in b719828

| target_press | non-negative integer | 50000 | unit :bar.the pressure of HTI |

dpti/workflow/DpFreeEnergy.py

Line 27 in b719828

target_pres = int(dag_run['target_pres'])

dpti/workflow/DpFreeEnergy.py

Line 29 in b719828

ti_path = str(dag_run['ti_path'])

dpti/workflow/DpFreeEnergy.py

Line 30 in b719828

ens = str(dag_run['ens'])

dpti/workflow/DpFreeEnergy.py

Line 318 in b719828

def TI_taskflow():

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.