Open-Source DFT Software ABACUS Version 3.11 to Launch Soon – Developers Wanted to Co-Build Interface Ecosystem

[mohanchen]

Background

For ab initio software, its core capabilities rely not only on the underlying base for solving the Kohn-Sham equations but also on preprocessing and postprocessing software, which are equally critical to supporting its full functionality and enabling efficient applications.
ABACUS, an open-source Density Functional Theory (DFT) software, is set to release its major update – Version 3.11. In this version, we will focus on adding stable and long-term support for a variety of commonly used interface software, aiming to further improve the software ecosystem and enhance user experience. To achieve this goal, we sincerely invite more developers to join us in contributing to interface development and participating in testing and validation.
The interface software currently planned for support (in no particular order, and the list will be updated continuously) includes: ASE, SIAB, DeePKS-kit, dpdata, DPGEN, DeePTB, HefeiNAMD, Phonopy, Wannier90, Candela, TB2J, PYATB, Atomkit, PEXSI, HammGNN, APEX, LibRI, LibRPA, Multiwfn, Magus, WannierTools, Pymatgen, USPEX, and CALYPSO, ShengBTE, etc.
We warmly welcome users and developers to actively offer suggestions and share what features you expect to see in ABACUS Version 3.11!

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Open Source!