Discussions

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  Using atomate2 launch many calculations on slurm HPC center

  Asif-Iqbal-Bhatti started Aug 27, 2025 in General

  

  

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  cannot have the option to set PBE in MD flow

  Asif-Iqbal-Bhatti started Aug 27, 2025 in General · Closed

  

  

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  VASP Parsing for SOC enabled calculations

  rushikd27 asked Mar 19, 2025 in Q&A · Unanswered

  

  

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  Customizing atomate2 flow to use MPMetalRelaxSet defined in pymatgen.

  hongyi-zhao started Jul 8, 2024 in General

  

  

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