autoscf YuzeHao2023 · COMPLETED
AutoSCF 是一个旨在简化从 SMILES 到高质量量子化学计算全流程的自动化工具。它集成了 **RDKit**（构型生成）、**PySCF** 与 **geomeTRIC**（结构优化与计算），并提供了直观的现代化 GUI 界面。
github.com/YuzeHao2023/autoscf · ★ 0 · Forks 0 · Size 65 KB
SUMMARY
Technologies 4
Scored 4
Observed 4
Practices 6
Evidence 4
Skips 0
COVERAGE
Analyzed 22 files · 1 commits · 0 API calls
TECHNOLOGIES & DEPTH
Markdown LANGUAGE Depth 70
1 files · PRODUCTION
YAML LANGUAGE Depth 70
1 files · PRODUCTION
Python LANGUAGE Depth 70
12 files · PRODUCTION
NumPy LIBRARY Depth 58
2 files · PRODUCTION
PRACTICES
documentation · observedautomated_tests · observedcontinuous_integration · absentcontainerization · absentlinting · absentformatting · absent
ACTIVITY & OWNERSHIP
First commit 2026-02-02
Last commit 2026-02-02
Active months 1
Commits 1