Fixed 'eigen' include for lammps-nnp

Also adjusted test results of H2O_RPBE-D3 for nnp-train

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::
 

src/interface/LAMMPS/src/USER-NNP/Install.sh

@@ -32,11 +32,15 @@ done
 
 # edit 2 Makefile.package files to include/exclude package info
 
+# Get path of EIGEN library specified in make file
+COMP=$(grep -Po '^COMP=\K([a-zA-Z]+)' ../../lib/nnp/src/makefile)
+EIGEN_PATH=$(grep -Po '^PROJECT_EIGEN=\K([\w/]+)' ../../lib/nnp/src/makefile.$COMP)
+
 if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*nnp[^ \t]* //g' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/nnp\/include |' ../Makefile.package
+    sed -i -e "s|^PKG_INC =[ \t]*|&-I$EIGEN_PATH -I..\/..\/lib\/nnp\/include|" ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/nnp\/lib |' ../Makefile.package
     sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(nnp_SYSINC) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(nnp_SYSLIB) |' ../Makefile.package

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);

test/cpp/Example_nnp_train.h

@@ -37,10 +37,10 @@ void BoostDataContainer<Example_nnp_train>::setup()
     examples.push_back(Example_nnp_train("H2O_RPBE-D3"));
     e = &(examples.back());
     e->lastEpoch = 2;
-    e->rmseEnergyTrain = 7.19538940E-04;
-    e->rmseEnergyTest  = 3.57909502E-04;
-    e->rmseForcesTrain = 2.46334317E-02;
-    e->rmseForcesTest  = 1.22544616E-02;
+    e->rmseEnergyTrain = 7.19539183E-04;
+    e->rmseEnergyTest  = 3.57910403E-04;
+    e->rmseForcesTrain = 2.46334310E-02;
+    e->rmseForcesTest  = 1.22544569E-02;
     e->accuracy        = 2.5E-9;
 
     examples.push_back(Example_nnp_train("H2O_RPBE-D3_norm-force"));