Mptrj dataset #215
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Mptrj dataset #215
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Fix to make adios check c_contiguous
jychoi-hpc
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Mar 26, 2024
RylieWeaver
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Oct 17, 2024
* python script and training for mptrj set up * Code with BCAST * use of NVMe on compute nodes for efficient data reading * use of NVMe on compute nodes for efficient data reading * check c_contiguous in adios * only bond length used as edge feature to enable equivariance * black formatting of utils/generate_dictionary.py * black formatting of hydragnn/utils/adiosdataset.py --------- Co-authored-by: Massimiliano Lupo Pasini <[email protected]> Co-authored-by: Massimiliano Lupo Pasini <[email protected]> Co-authored-by: Jong Choi <[email protected]>
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