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MoseyQAQ/Toolkit4VASP-MS

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Toolkit for VASP & Materials Studio

私人软件脚本库,写着玩玩; 有用的软件: POT.c 生成POTCAR;(有bug,无法生成带有后缀POTCAR,已在python版本中修复) psub.c psub-server.c psub.h psub-daemon.c 基于套接字和daemon的单机作业管理系统(偷懒版,最大队列50,以后更新链表等内容) nebmake.py 基于ASE的过渡态结构生成脚本,支持IDPP和LI方法;

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a personal data processing toolkit for materials studio,dmol3.

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