Update to v0.2.0 - #48
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Reconstruct code and adapt to Bohrium for band calculation
Adapt elastic.py to bohrium
Fix bugs
…rating molecule structure
Update files to adapt AI4S-agent-tools repository
…ome bugs calculating Bader charge
Add compare plan (text in json format) in llm response
Integrate tests for SCF, relax and Bader charge calculation
…eturned traj file in the return value of tool function abacus_run_md
Tests for rest of the tool functions
Fix a bug in plotting pdos with pw basis
Upgrade to v0.2.0
Tests for plotting band with ABACUS calculation using PW basis
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