[Plan] Route for developing ATST-Tools #18

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QuantumMisaka opened this issue Sep 18, 2024 · 1 comment

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QuantumMisaka commented Sep 18, 2024

Usage and Tutorials：

Dimer ABACUS/DP usage and notebook
Sella ABACUS/DP usage and notebook
NEB2Dimer & NEB2Sella usage and notebook

Software Developing:

OOP coding
link to PyPI or Conda-forge

QuantumMisaka self-assigned this

QuantumMisaka added the enhancement label

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QuantumMisaka commented Mar 9, 2025

Done;

Dimer usage tutorial
Sella usage tutorial

Next Target

add pip installation functionality based on pyproject.toml
use JSON file as input, moving all scripts in source, make ATST-Tools easier to use

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