v0.2.4

What's Changed

• Remove dependency on calculator provided by ASE-ABACUS in phonon dispersion and vibrational frequency calculation by @ahxbcn in #54
• R[emove redundant dependency on dpdata in abacus_cal_elastic by @ahxbcn in https://github.com//pull/55
• Remove redundancy in submodule to make bader/phono normal by @QuantumMisaka in #56
• Tool for calculating vacancy formation energy by @ahxbcn in #57
• Use empty atom for defect supercell structure to account for BSSE by @ahxbcn in #58
• Work function by @ahxbcn in https://github.com/deepmodeling/ABACUS-agent-tools/pull/59]
• Change EOS fitting to do cell-relax calculation with fixed_axes set to volume by @ahxbcn in #60
• Allow dipole correction in work function calculation by @ahxbcn in #62
• Function to execute pyatb_input without shell and JDOS calculation using PYATB by @ahxbcn in #63
• Update bader charge tool by @ahxbcn in #64
• Fix bug in vibration.py by @ahxbcn in #65
• Add work function and E_vac to wrapper by @ahxbcn in #68
• Support provide high-symmetry points path in band and phonon dispersion calculation by @ahxbcn in #67
• Fix large error of calcualted elastic tensor of Silicon by @ahxbcn in #69
• Update Tool wrapper by @ahxbcn in #71
• Fix import error for tool_wrapper by @ahxbcn in #72
• Change definition of DFT+U and initial magnetic moment settings for tool wrapper by @ahxbcn in #73
• Simplify return value of tools in tool wrapper by @ahxbcn in #74
• Add final scf in vacancy formation energy tool by @ahxbcn in #75
• Remove kpath and qpath for band and phonon spectrum by @ahxbcn in #76
• Rotate crystal structure to IEEE standard orientation by @ahxbcn in #77
• Update bader tools by @ahxbcn in #79

Minor Changes

• Add integrate tests and google adk examples for vacancy formation energy and work function by @ahxbcn in #61
• Update README by @ahxbcn in #80
• Update to 0.2.4 by @ahxbcn in #81

New Contributors

• @QuantumMisaka made their first contribution in #56
  Full Changelog: v0.2.1...v0.2.4

v0.2.1

What's Changed

• Wrapper function to calculate various properties for MatMaster by @ahxbcn in #50
• Reconstruct the code to avoid mcp tools imported from wrapper function by @ahxbcn in #50
• Fix bugs in link_abacusjob to avoid ABACUS calculation failed by @ahxbcn in #50
• Fix plotting higher angular momentum than real atom has in plotted PDOS by @ahxbcn in #51
• Fix a bug in abacus_cal_band when the STRU file is not a primitive cell and files need for nscf or pyatb mode is present in the ABACUS input file directory by @ahxbcn in #51
• Update to v0.2.1 by @ahxbcn in Update to v0.2.1 by ahxbcn · Pull Request #53 · deepmodeling/ABACUS-agent-tools
• Minor updates:

• Add PYATB_COMMAND in env.json
• Update DFT+U settings in abacus_prepare
• Update tempelate agent.py generated by abacusagent --create
• Update tool functions to avoid direct use of other tool function
• README.md were updated
  Full Changelog: v0.2.0...v0.2.1

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