Metadata-Version: 2.4
Name: aimspy
Version: 0.0.1
Summary: In-memory Python interface to FHI-aims via pybind11, for seamless integration with DeepH/DeepX.
Author-email: DeepH team <deeph-pack@outlook.com>
License-Expression: GPL-3.0-or-later
Project-URL: Homepage, https://github.com/kYangLi/aimspy
Project-URL: Documentation, https://github.com/kYangLi/aimspy#readme
Project-URL: Repository, https://github.com/kYangLi/aimspy.git
Project-URL: Issues, https://github.com/kYangLi/aimspy/issues
Keywords: FHI-aims,DFT,ab initio,pybind11,deeph,deepx,materials science,quantum chemistry
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: <3.15,>=3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Provides-Extra: dev
Requires-Dist: pytest>=7.0; extra == "dev"
Requires-Dist: ruff>=0.1.0; extra == "dev"
Requires-Dist: black>=23.0; extra == "dev"
Dynamic: license-file

# aimspy

**AimSpy** is an in-memory Python interface to [FHI-aims](https://aims-code.rg.mpg.de/)
via pybind11, designed for tight, memory-level integration with
[DeepH/DeepX](https://github.com/deepmodeling/DeepH-Pack).

It enables driving FHI-aims calculations directly from Python — no
subprocess, no file-staged I/O for hot paths — by linking a small
pybind11 extension against the FHI-aims Fortran library.

> **Status:** `v0.0.1` is a minimal placeholder release for reserving
> the package name on PyPI. The frontend (Python object model for aims
> inputs), backend (pybind11 binding), and test suite (DFT benchmark
> cases) are under active development and will follow in subsequent
> versions.

## Licensing

AimSpy is released under **GPL-3.0-or-later** (see `LICENSE`).

FHI-aims itself is **not** distributed with AimSpy and remains under its
own licence agreement with the aims team. Users must obtain FHI-aims
source code independently.
