GPUMD-v5.7

[brucefan1983]

GPUMD-v5.7

The gpumd executable:

New features:

• Added constant-power NEMD ensemble heat_nhc_power Add constant-power NEMD ensemble heat_nhc_power #1632 (Ke Xu)
• Added Eco PIMD Add Eco PIMD  #1659 (Zezhu Zeng)
• Added dynamic source/sink in ensemble heat_lan dynamic langevin #1666 (Zheyong Fan)

Fixes/improvements:

• Reworked the dump_xyz syntax and remove four outdated dump keywords Rework the dump_xyz syntax and remove four outdated dump keywords #1646 (Paul Erhart)
• Extended dump_netcdf features Enhance dump_netcdf trajectory output #1631 (Tiang Liang) Fix handling of netcdf/HDF5 linking #1640 (Paul Erhart) Allow multiple NetCDF dumps per run #1645 (Ting Liang) Revise and extend the dump_netcdf command #1648 (Paul Erhart) Write the dump_netcdf mass every frame #1661 (Paul Erhart)
• Improved the DPA4/SeZM model interface feat(dp): add GPU-resident edge compute path for DPA4/SeZM models #1601 (Mingyu Guo)
• Improved the add_spring keyword feature fix spring output bug and add a restart for multi run #1652 (Hekai Bu)
• Fixed integration and pressure modification bugs in PLUMED interface Plumed fix #1662 (Zheyong Fan)
• Fixed uninitialized target pressure bugs in TI fix uninitialized target pressure #1664 (Zheyong Fan)
• Fixed unwrapped position calculation bug fix unwrapped position calculations #1663 (Zheyong Fan)

The nep executable

Fixes/improvements:

• Checks for parameters consistency between nep.in and nep.txt/nep.restart Checks for parameters consistency between nep.in and nep.txt/nep.restart #1641 (Paul Erhart)