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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_bandwhen theSTRUfile is not a primitive cell and files need fornscforpyatbmode 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