Capability details
What this helps you do
Develop and run quantum-chemistry calculations using a Python framework and separately selected extension modules.
Catalog editorial description
View description sources
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Research classification
Chemical sciences
View discipline evidence
editor · 2026-09-18 — 原始包声明和README明确为量子化学/化学模拟框架，项目与核心软件建议化学科学。
Who it is for
An intended audience has not been supplied. Check the original documentation for suitability and prerequisites.
How to use it
Follow upstream guidance and source conditions.
AIPOCH has not verified execution.
Read usage documentationInputs
- 具体计算输入和参数取决于所选模块；本轮仅提案核心框架，不交付可执行计算配方。
Outputs
- 所选化学计算模块的结果；当前没有运行数据或验证结果。
Resource type
Tool
Access conditions
- 固定LICENSE为Apache 2.0，pyproject.toml也声明Apache-2.0。
- README明确密度泛函求值依赖Libxc/XCFun等外部库，forge和多个扩展另行维护；不将核心Apache许可扩展到基组、外部库或数据。部分扩展在包声明中标为broken，不能承诺全部可用。
- Community indexing of this software or analysis workflow only. External models, datasets, services and third-party components have separate terms. Installation, scientific accuracy and suitability were not validated.
View usage information sources
Inputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Outputs
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Access conditions
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Documentation
editor · 2026-09-18 — Catalog classification and summary; not maintainer acknowledgement.
Sources & versions
- Reference role
- implementation
- Last successful public check
- 2026-09-22T08:38:12.984Z
- Latest public check attempt
- 2026-09-22T08:38:12.984Z · ok
- GitHub metrics
- Stars 1,676 · checked · latest attempt 2026-09-22T08:38:12.984Z (ok)
Forks 746 · checked · latest attempt 2026-09-22T08:38:12.984Z (ok) - Latest default-branch commit
- Unknown
- Source activity check
- missing · last successful check unknown · latest attempt 2026-09-22T08:38:12.984Z (unavailable)
- Source status
- Active at last observation
- License
- Apache-2.0
- Fixed commit
34e5aa023afaf42157932b2b0e35e716f7af0b14- Reference checked
- 2026-09-18
Default-branch activity is separate from the fixed reference above. Source terms apply. A fixed commit identifies content; it does not establish scientific validity.
Related research
Develop and run quantum-chemistry calculations using a Python framework and separately selected extension modules.
Claims & evidence
Continue the conversation
Research questions and code contributions belong with the original project. Catalog corrections can be proposed separately.