Automated DFT Input File Generator using wxDragon
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Updated
Sep 21, 2023 - Rez
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cohp
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VASP + SLURM 提交与后处理一体化脚本：按 INCAR 的 SYSTEM 标签自动分发到 Bader / DOS / d 带中心 / 差分电荷 / 功函数 / 频率 / LOBSTER / 力收敛。纯 bash+awk 自包含，无需 Python，自动读取 POTCAR/POSCAR 生成 lobster.in。
bash dos dft hpc slurm first-principles vasp lobster job-submission bader computational-materials vaspkit cohp d-band-center
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Updated
Sep 26, 2026 - Shell
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