[Feature Request] Support system available lammps

[ccoulombe]

Summary

On HPC clusters, highly optimized softwares are most often already available. Allow deepmd-kit to build and link to an already available and correctly configured lammps.

Detailed Description

Software is already available on numerous systems, allow one to build deepmd-kit with already optimized available lammps and not try to download or build it from sources.

If one defines LAMMPS_ROOT, for example, then prefer it to building from sources.

Further Information, Files, and Links

No response

[njzjz]

There is the CMake option LAMMPS_SOURCE_ROOT to build a LAMMPS plugin.

For details of the plugin mode, refer to LAMMPS documentation Compiling plugins and plugin command.

[ccoulombe]

Yes, I did try to use it, but it needs a source tree, rather then an already built and available lammps installation.

For example, this

deepmd-kit/source/lmp/plugin/CMakeLists.txt

Line 52 in 84ca63c

file(

says that the src needs to exists, but on an installed lammps, it does not, nor contains the source files.

Our system and optimized lammps is already built with the correct settings.

That's is why it would be great if one could link on an already available installation rather then to compile one.

[njzjz]

Unlike other libraries, LAMMPS doesn't install header files required by the plugin into the system.

[ccoulombe]

What would be those files? (If you know). Our installation do include the headers. Thanks

[njzjz]

deepmd-kit/source/lmp/plugin/deepmdplugin.cpp

Line 8 in db2bc94

#include "lammpsplugin.h"

deepmd-kit/source/lmp/pair_deepmd.cpp

Lines 11 to 25 in db2bc94

	#include "atom.h"
	#include "citeme.h"
	#include "comm.h"
	#include "compute.h"
	#include "domain.h"
	#include "error.h"
	#include "fix.h"
	#include "force.h"
	#include "memory.h"
	#include "modify.h"
	#include "neigh_list.h"
	#include "neigh_request.h"
	#include "neighbor.h"
	#include "output.h"
	#include "update.h"

deepmd-kit/source/lmp/pppm_dplr.cpp

Lines 6 to 17 in db2bc94

	#include "atom.h"
	#include "domain.h"
	#include "error.h"
	#include "force.h"
	#if LAMMPS_VERSION_NUMBER >= 20221222
	#include "grid3d.h"
	#else
	#include "gridcomm.h"
	#endif
	#include "math_const.h"
	#include "memory.h"
	#include "pppm.h"

deepmd-kit/source/lmp/compute_deeptensor_atom.cpp

Lines 7 to 19 in db2bc94

	#include "atom.h"
	#include "comm.h"
	#include "domain.h"
	#include "error.h"
	#include "fix.h"
	#include "force.h"
	#include "memory.h"
	#include "modify.h"
	#include "neigh_list.h"
	#include "neigh_request.h"
	#include "neighbor.h"
	#include "pair.h"
	#include "update.h"