All pull requests

Pull requests

• Integrate pymsym for molecular point group and rotational symmetry number

  #18·Huiwen-Tan with CopilotAI opened Feb 24, 2026·

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• Xtb

  #16·Huiwen-Tan opened Jan 23, 2026Owner·

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• Add FMO property tests for FileMixin with Gaussian and ORCA outputs

  #13·Huiwen-Tan with CopilotAI opened Jan 19, 2026·

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• Add JSON dataset support to Molecule.from_filepath()

  #12·Huiwen-Tan with CopilotAI opened Jan 14, 2026·

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• Implement xTB module with command-line execution and auto-detection

  #10·Huiwen-Tan with CopilotAI opened Dec 30, 2025·

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• Implement xTB semi-empirical quantum chemistry module

  #9·Huiwen-Tan with CopilotAI opened Dec 30, 2025·

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• Implement xTB module for semi-empirical quantum chemistry calculations

  #8·Huiwen-Tan with CopilotAI opened Dec 30, 2025·

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• feat(scheduler): add job parallel submission via SLURM array

  #7·Huiwen-Tan with CopilotAI opened Dec 4, 2025·

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