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jcwang587 / xdatbus

A Python package for enhancing VASP AIMD simulations and analysis
https://xdatbus.readthedocs.io/en/latest/
MIT License
6 stars 2 forks source link

add ned function #120

Closed jcwang587 closed 3 months ago

jcwang587 commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago

[!WARNING]

Review failed

The pull request is closed.

Walkthrough

The update to version 0.3.0 of the software introduces significant new functionality for locating minima and performing Nudged Elastic Band (NEB) calculations in two dimensions. This change includes adjustments to the interpolation grid, path initialization, force calculations, and adds functions for finding local minima. The version update is reflected in the pyproject.toml file, and key functions have been modified or added in the xdatbus/fmtd07_neb.py file to support the new capabilities.

Changes

Files Change Summary
README.md Documented the new functionality for locating minima and NEB, reflecting significant changes in software.
pyproject.toml Updated the version from 0.2.12 to 0.3.0 to reflect the new features and modifications.
xdatbus/fmtd07_neb.py Modified neb_2d function for 2D operations, added find_local_minima and main functions for NEB.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant MainFunction
    participant NEB_Calculation
    participant Minima_Finder

    User->>MainFunction: Execute `main()`
    MainFunction->>Minima_Finder: Call `find_local_minima(data)`
    Minima_Finder-->>MainFunction: Returns minima positions
    MainFunction->>NEB_Calculation: Call `neb_2d(fes, minima_1, minima_2, n_images, n_steps, spring_constant)`
    NEB_Calculation-->>MainFunction: Returns NEB results
    MainFunction-->>User: Displays/plots results

Poem

In the realm of code so grand,
Came changes led by a careful hand.
Minima sought and pathways found,
NEB in two dimensions now renowned.
A version bump to mark the way,
For brighter software, hip-hip-hooray!
🐰✨

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