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Add CUDA functionality to parse_lammps_dumps to allow for NVIDIA GPU support when analyzing large dump files. #4125

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kimiaGF opened this issue Oct 19, 2024 · 0 comments
Open

Add CUDA functionality to parse_lammps_dumps to allow for NVIDIA GPU support when analyzing large dump files. #4125

kimiaGF opened this issue Oct 19, 2024 · 0 comments
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enhancement A new feature or improvement to an existing one

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@kimiaGF
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kimiaGF commented Oct 19, 2024 •
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Feature Requested

I'd like to add GPU support for NVIDIA A100 GPUs for using parse_lammps_dumps from pymatgen.io.lammps.outputs.

Proposed Solution

Use cudf instead of pandas to read and parse LAMMPS dump file.

Relevant Information

Can increase efficiency of LAMMPS dump file reading significantly.
@kimiaGF kimiaGF added the enhancement A new feature or improvement to an existing one label Oct 19, 2024
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@kimiaGF