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Merge pull request #4 from WuGroup-XJTLU/feat/agent-api-and-tools Tests #18: Commit c2c6c13 pushed by Chenghao-Wu
10s v1.0
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feat: add config-driven agent API with LangChain tools Tests #17: Pull request #4 opened by Chenghao-Wu
10s feat/agent-api-and-tools
feat/agent-api-and-tools
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Merge pull request #3 from WuGroup-XJTLU/fix/mc-box-sizing-and-fallback Tests #16: Commit 489e062 pushed by Chenghao-Wu
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fix: resolve polymer placement failures from undersized MC box Tests #15: Pull request #3 opened by Chenghao-Wu
11s fix/mc-box-sizing-and-fallback
fix/mc-box-sizing-and-fallback
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feat: enhance bead-spring models and update GAFF2 force field Tests #14: Commit e89fc02 pushed by Chenghao-Wu
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feat: add MC/SAW placement, bead-spring models, force fields, docs an… Tests #13: Commit 5dc2218 pushed by Chenghao-Wu
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feat: add bead-spring models, documentation, examples and analysis tools Tests #12: Commit 3f6e351 pushed by Chenghao-Wu
2m 21s v1.0
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feat: add MC/SAW placement, bead-spring models, force fields, docs an… Tests #11: Commit 5dc2218 pushed by Chenghao-Wu
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docs: add SAW algorithm for initial configuration; fix MC box sizing Tests #10: Commit be87045 pushed by Chenghao-Wu
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add note for atom typing Tests #9: Commit 4885c1d pushed by Chenghao-Wu
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docs: fix incorrect complement SMILES examples for linear polymers Tests #8: Commit 2554594 pushed by Chenghao-Wu
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refactor: restructure moltemplate integration and update force field … Tests #7: Commit 047ad8e pushed by Chenghao-Wu
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debug Tests #6: Commit f228086 pushed by Chenghao-Wu
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debug Tests #5: Commit a1d36e0 pushed by Chenghao-Wu
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debug Tests #4: Commit 163e3a2 pushed by Chenghao-Wu
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fix: cap terminal dummies before atom typing for correct OPLS-AA types Tests #3: Commit 3bc0163 pushed by Chenghao-Wu
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add example Tests #2: Commit 53ae92c pushed by Chenghao-Wu
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refactor: major cleanup and restructuring for v1.0 Tests #1: Commit f8280c7 pushed by Chenghao-Wu
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