ABACUS v3.3 is scheduled to be released on July 1, 2023.

[pxlxingliang]

ABACUS v3.3 is scheduled to be released on July 1, 2023. We plan to offer the following improvements:

Features

• The interface with ShengBTE, a software package for solving the Boltzmann Transport Equation for phonons and computing the lattice contribution to the thermal conductivity of bulk crystalline solids and nanowires.
• Add the using of LibRI hybrid functional to do the calculation of realx and MD.
• Reconstruct Hamiltonian in the LCAO basis into new HContainer objects, which can facilitate high-performance optimization, new algorithm development, testing, and other related work.
• Add dump interface, which is a unified interface for outputting data during the calculation, and can improve debug efficiency.
• A more robust LCAO basis processing method which facilitates convergence with respect to cutoff energies and is less sensitive to orbital qualities.

Coding Standard

• Add code style check for new PR
• Add coverage ratio check for new PR

Autotest Workflow and Code Coverage

• Use the abacustest application on the launching platform to regularly perform some long-term testing tasks to monitor the performance and functional stability of ABACUS.
• In this version, code coverage will reach 80%.

[Satinelamp]

What is a HContainer object?

[pxlxingliang]

What is a HContainer object?

@dyzheng Could you help supply some introduction?

[Satinelamp]

Would ABACUS 3.3 release the TDDFT function officially?

[mohanchen]

depends on the progress