Compatibility with LAMMPS after 2Jun2022

[xyttyxy]

In lammps/lammps#3199 a change was made to neighbor list request API, making full, half, and ghost not directly accessible to third-party code. This is used here

pair_nequip/pair_nequip.cpp

Lines 97 to 101 in b3680ef

	neighbor->requests[irequest]->half = 0;
	neighbor->requests[irequest]->full = 1;
	// TODO: probably also
	neighbor->requests[irequest]->ghost = 0;

Hence pair_nequip will not compile with LAMMPS after 2Jun2022. A simple fix is by replacing the 3 lines cited by the new API:

neighbor->add_request(this, NeighConst::REQ_FULL);

[Linux-cpp-lisp]

Hi @xyttyxy ,

Thanks for your interest in our codes!

I think @anjohan fixed this in pair_allegro, but maybe the fix never made it here into pair_nequip. Thanks for letting us know!

[JunsuAndrewLee]

Hi @xyttyxy and @Linux-cpp-lisp ,

Thank you for your comments.

I was trying to integrate NequIP into LAMMPS 23Jun2022 version,
With your modification cmake and make commands build the executable lmp without an error, however the executable does not recognize pair style nequip at the beginning of a LAMMPS run as follows. Would you let me know any further modifications I need to modify?

ERROR: Unrecognized pair style 'nequip' (src/force.cpp:279)
Last command: pair_style	nequip

[Akram-Ibrahim]

Yeah, I've the same issue as @JunsuAndrewLee .. Exception: ERROR: Unrecognized pair style 'nequip' (src/force.cpp:279) .. with LAMMPS (23 Jun 2022 - Update 1). @Linux-cpp-lisp

Thanks in advance.

[JunsuAndrewLee]

@Akram-Ibrahim Recently I managed to integrate nequip to LAMMPS 23Jun2022 stable version, though slightly different version from what you have tried. Did you make sure patch_lammps.sh is properly executed? You can check /src/pair_nequip.cpp and pair_nequip.h

[Akram-Ibrahim]

Thanks @JunsuAndrewLee for the update. I will try to use the LAMMPS 23Jun2022 stable version. Yeah, patch_lammps.sh was properly executed and I can see the pair_nequip .cpp and .h files copied in lammps/src.

[JunsuAndrewLee]

I also removed 96th line, though not sure this changes anything. Plus, you can easily check available pair styles in your compiled executable with ./lmp -h command.

[Linux-cpp-lisp]

Should be closed by #52.