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GPUMD-v5.3

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@brucefan1983 brucefan1983 released this 15 May 07:08
· 5 commits to master since this release
v5.3
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GPUMD-v5.3

  • Updates for the nep executable:

    • Extended the 4-body and 5-body descriptors #1493
    • Deprecated NEP3. #1499

  • Updates for the gpumd executable:

    • Fixed a bug for compute_phonon related to the reciprocal lattice vector. This bug exists in GPUMD-5.1 and GPUMD-5.2. Users should avoid using compute_phonon with these two versions. #1501
    • Fixed a bug in TTM that prevented thermo.out from generating output correctly. #1482
    • Improved the efficinecy of the eam/alloy potential. #1490
    • Created a compute_ic command to calculate ionic conductivity. #1488
    • Added an option to use the partial charge (instead of the Born effective charge) to calculate electric field force in qNEP. #1486
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