v0.2.0

What's Changed

Agent running

• Support running ABACUS calculation on local machine or Bohrium (submitted by bohr-agent-sdk or dflow)
• Input files and output files handling

MCP tools for property calculations using ABACUS

• Basic crystal and molecule modelling functions
• Preprocess for preparing and modifying ABACUS input files, and postprocess tools for extracting results after ABACUS calculation
• SCF calculation
• Relax calculation
• Ab-initio Molecular dynamics calculation
• DOS and PDOS calculation and plotting
• Bader charge calculation
• Band calculation and plotting
• Elastic properties calculation
• Phonon spectrum calculation and plotting
• Vibrational analysis calculation
• Unittest and integrated tests of
• Tools for calculating electron localization function (ELF), electron density difference and spin density

Tests

Unittests and integrate tests for tool functions

• Initial evalsets for evaluating agent performance and auxillary scripts

New Contributors

• @ahxbcn made their first contribution in #4
• @kirk0830 made their first contribution in #5
• @BariumOxide13716 made their first contribution in #6
• @Kai-Qi made their first contribution in #19

Full Changelog: https://github.com/deepmodeling/ABACUS-agent-tools/commits/v0.2.0