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