Summary
Support C library for LAMMPS.
Detailed Description
There are some APIs not implemented yet:
fparam, aparam
deepmd::select_by_type C: add select_by_type and select_map #2491
deepmd::select_map C: add select_by_type and select_map #2491
deepmd::read_file_to_string add read_file_to_string to C API #2412
deepmd::deepmd_exception support exceptions in C/hpp APIs #2344
deep_pot_model_devi stats
deep_pot_model_devi.compute_avg (no energy) hpp: add compute_avg, compute_std, etc #2493
deep_pot_model_devi.compute_std hpp: add compute_avg, compute_std, etc #2493
deep_pot_model_devi.compute_std_e removed in lmp: remove codes to calculate energy deviation #2492
deep_pot_model_devi.compute_std_f hpp: add compute_avg, compute_std, etc #2493
deep_pot_model_devi.compute_relative_std hpp: add compute_avg, compute_std, etc #2493
deep_pot_model_devi.compute_relative_std_f hpp: add compute_avg, compute_std, etc #2493
After resolving all the above, we can support the C API for LAMMPS.
Further Information, Files, and Links
No response
Summary
Support C library for LAMMPS.
Detailed Description
There are some APIs not implemented yet:
DeepPotC API: support fparam and aparam for DeepPot #2415DeepPotModelDeviC: support fparam/aparam for DP model devi #2486deepmd::select_by_typeC: add select_by_type and select_map #2491deepmd::select_mapC: add select_by_type and select_map #2491deepmd::read_file_to_stringadd read_file_to_string to C API #2412deepmd::deepmd_exceptionsupport exceptions in C/hpp APIs #2344deep_pot_model_devistatsdeep_pot_model_devi.compute_avg(no energy) hpp: add compute_avg, compute_std, etc #2493deep_pot_model_devi.compute_stdhpp: add compute_avg, compute_std, etc #2493removed in lmp: remove codes to calculate energy deviation #2492deep_pot_model_devi.compute_std_edeep_pot_model_devi.compute_std_fhpp: add compute_avg, compute_std, etc #2493deep_pot_model_devi.compute_relative_stdhpp: add compute_avg, compute_std, etc #2493deep_pot_model_devi.compute_relative_std_fhpp: add compute_avg, compute_std, etc #2493After resolving all the above, we can support the C API for LAMMPS.
compute deeptensor/atomlmp: add tests for compute deeptensor/atom #2507kspace_style pppm/dplrFurther Information, Files, and Links
No response