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1. gth2upf gth2upf Public

   A one-step script to convert GTH pseudopotential to ".upf" format using CP2K's ATOM module.

   Python 6 4

2. abacus-fd abacus-fd Public

   A python lib for one-command finite difference force calculation via ABACUS

   Python 2 1

3. LibRI LibRI Public

   Forked from abacusmodeling/LibRI

   C++ 1

4. abacus-develop abacus-develop Public

   Forked from deepmodeling/abacus-develop

   An electronic structure package based on either plane wave basis or numerical atomic orbitals.

   C++ 3 1

5. szaboqc szaboqc Public

   Forked from nominhanggai/szaboqc

   《现代量子化学》汉化版

   TeX

6. pku-cmh-2022-molecule-simulation pku-cmh-2022-molecule-simulation Public

   PKU2022微观分子模拟课程作业脚本备份

   Shell