Fixed includes for lammps-nnp, fixed dev-interface

CompPhysVienna · May 4, 2023 · 6eabbba · 6eabbba
1 parent 6fbd9d0
commit 6eabbba
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Showing 3 changed files with 11 additions and 2 deletions.
diff --git a/src/doc/sphinx/source/interfaces/if_lammps.rst b/src/doc/sphinx/source/interfaces/if_lammps.rst
@@ -22,6 +22,7 @@ Automatic build
    The automatic compilation will only work on Unix-like systems as it relies on
    tools such as ``sed`` and ``tar``.
 
+
 For convenience the main makefile provides the compilation target ``lammps-nnp``
 which will automatically download LAMMPS (version ``stable_3Mar2020`` from the
 `GitHub releases page <https://github.com/lammps/lammps/releases>`__) into the
@@ -34,7 +35,8 @@ LAMMPS with NNP support is as easy as typing
 
    make lammps-nnp
 
-in the n2p2 ``src`` directory. Uninstall with ``make clean-lammps-nnp``.
+in the n2p2 ``src`` directory. Uninstall with ``make clean-lammps-nnp``. The
+automatic build requires ``wget`` to be installed.
 
 .. note::
 

diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_develop.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_develop.cpp
@@ -39,7 +39,12 @@ void PairNNPDevelop::compute(int eflag, int vflag)
   else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
 
   // Set number of local atoms and add index and element.
-  interface.setLocalAtoms(atom->nlocal,atom->tag,atom->type);
+  interface.setLocalAtoms(atom->nlocal, atom->type);
+  // Transfer tags separately. Interface::setLocalTags is overloaded internally
+  // to work with both -DLAMMPS_SMALLBIG (tagint = int) and -DLAMMPS_BIGBIG
+  // (tagint = int64_t)
+  interface.setLocalTags(atom->tag);
+
 
   // Also set absolute atom positions.
   interface.setLocalAtomPositions(atom->x);

diff --git a/src/interface/makefile b/src/interface/makefile
@@ -53,6 +53,8 @@ lammps-nnp:
 	@sed -i.bak "s/^CCFLAGS .*$$/CCFLAGS =       $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi
 	@sed -i.bak "s/^LINK .*$$/LINK =          $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi
 	@sed -i.bak "s/^LINKFLAGS .*$$/LINKFLAGS =     $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi
+	@sed -i.bak "/^SHLIBFLAGS/a \HDNNP_INC =     -I$(PROJECT_EIGEN)" lammps-nnp/src/MAKE/Makefile.mpi
+	@sed -i.bak '/^EXTRA_INC/ s/$$/ $$(HDNNP_INC)/' lammps-nnp/src/MAKE/Makefile.mpi
 	if [ "$(MODE)" = "test" ]; then \
 		sed -i.bak "/^CCFLAGS =/   s/$$/ $(LAMMPS_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \
 		sed -i.bak "/^LINKFLAGS =/ s/$$/ $(LAMMPS_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \