abacuslite

A lightweight ABACUS calculator and I/O plugin for ASE, combining the ABACUS interface with general-purpose fixes from ATST. It preserves the existing abacuslite imports and works without patching ASE.

Use it for energy, forces and stress in ASE calculations, or to read and write ABACUS files without launching an engine. Both develop's newer output format and LTS v3.10.x are supported; the fixed-cell socket calculator requires an engine with socket support.

Release line: 1.1.0. Local develop/LTS interface checks have passed; dual-engine PR CI is still planned. See the compatibility record for tested snapshots and the release record for publication status.

Installation

Requires Python 3.10+ and ASE 3.28+ (<4). From a POSIX shell:

python3 -m venv .venv
source .venv/bin/activate
python -m pip install 'abacuslite==1.1.0'
python -m pip check

Pip installs ASE, NumPy and seekpath. ABACUS and its pseudopotential/orbital assets are supplied separately. Existing environments and callers should follow the migration guide.

Quick start

Read an existing ABACUS input file without an engine:

from abacuslite.io.generalio import read_input

parameters = read_input("INPUT")
print(parameters)

Examples are distributed in the source release. For a real calculation, get the matching checkout, configure the engine and assets, and run an example:

git clone --branch v1.1.0 https://github.com/QuantumMisaka/abacuslite.git
cd abacuslite
export ABACUS_COMMAND='mpirun -np 2 abacus'
export ABACUS_PP_ORB=/absolute/path/to/ABACUS/tests/PP_ORB
export OMP_NUM_THREADS=1
python examples/scf.py

This example uses genelpa; select a solver supported by your ABACUS build. The usage guide lists required assets, example cleanup behavior, calculator configuration and the complete example collection.

Documentation

See the documentation index for current guides and development records.

Authors and maintenance

• Yuyang Ji (@jiyuyang)
• Zhenxiong Shen (@Shen-Zhen-Xiong)
• Yike Huang (@kirk0830)
• Zhaoqing Liu (@QuantumMisaka)

The independent package is maintained by QuantumMisaka. Thanks to the ABACUS and ATST contributors; original attribution is preserved in UPSTREAM.md.

Licensed under LGPL-3.0-only. Report plugin issues at QuantumMisaka/abacuslite.