GANSU2

GANSU2 is a GPU-accelerated quantum-chemistry package (Hartree–Fock, post-HF, and periodic systems) distributed as a licensed shared library. It installs with a single pip command; the native library and CLI are fetched on first use.

Install

pip install gansu2

The wheel is small. The GPU shared library and the gansu2 CLI are downloaded on first use and cached under ~/.cache/gansu2/<version>/, each verified against its published SHA-256. On a machine without outbound access, download them from the latest release and point GANSU2_LIB at the shared library.

Requirements: Linux x86_64 (manylinux_2_28+), Python 3.8+, an NVIDIA GPU (Compute Capability 8.0+) with a CUDA 12.x-compatible driver.

Using it

• CLI — run calculations from the command line (gansu2).
• Python API — import gansu2.
• C API — the shared-library ABI.
• Parameters — the full option list.

Licensing

Without a license key the workload size is limited (Max Size). When the limit is reached the run stops with a message explaining how to obtain a key — nothing is silently reduced. Keys are issued from the User Portal, also linked in the navigation menu: run gansu2-license -s to get a sign-up code, register it at the portal to receive a free license, then gansu2-license -k <KEY> -a.

A license key permits any use, including commercial use. See the Terms and Conditions and the User Portal Account Terms of Service.