In-memory Python interface to FHI-aims via pybind11, for seamless integration with DeepH/DeepX.
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aimspy
AimSpy is an in-memory Python interface to FHI-aims via pybind11, designed for tight, memory-level integration with DeepH/DeepX.
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:
v0.0.1is 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.
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