build system updates for presets and dependencies

cmake/presets/all_off.cmake

@@ -44,6 +44,7 @@ set(ALL_PACKAGES
   KSPACE
   LATBOLTZ
   LATTE
+  LEPTON
   MACHDYN
   MANIFOLD
   MANYBODY

cmake/presets/all_on.cmake

@@ -46,6 +46,7 @@ set(ALL_PACKAGES
   KSPACE
   LATBOLTZ
   LATTE
+  LEPTON
   MACHDYN
   MANIFOLD
   MANYBODY

cmake/presets/mingw-cross.cmake

@@ -36,6 +36,7 @@ set(WIN_PACKAGES
   INTERLAYER
   KSPACE
   LATTE
+  LEPTON
   MACHDYN
   MANIFOLD
   MANYBODY

cmake/presets/most.cmake

@@ -35,6 +35,7 @@ set(ALL_PACKAGES
   GRANULAR
   INTERLAYER
   KSPACE
+  LEPTON
   MACHDYN
   MANYBODY
   MC

cmake/presets/nolib.cmake

@@ -13,6 +13,7 @@ set(PACKAGES_WITH_LIB
   KOKKOS
   LATBOLTZ
   LATTE
+  LEPTON
   MACHDYN
   MDI
   MESONT

cmake/presets/windows.cmake

@@ -29,6 +29,7 @@ set(WIN_PACKAGES
   GRANULAR
   INTERLAYER
   KSPACE
+  LEPTON
   MANIFOLD
   MANYBODY
   MC

src/.gitignore

@@ -54,6 +54,9 @@
 /pair_kim.cpp
 /pair_kim.h
 
+/pair_lepton.cpp
+/pair_lepton.h
+
 /pair_pace.cpp
 /pair_pace.h
 

src/Depend.sh

@@ -118,6 +118,10 @@ if (test $1 = "KSPACE") then
   depend FEP
 fi
 
+if (test $1 = "LEPTON") then
+  depend OPENMP
+fi
+
 if (test $1 = "MANYBODY") then
   depend ATC
   depend GPU

src/LEPTON/Install.sh

@@ -0,0 +1,68 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# arg1 = file, arg2 = file it depends on
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+  test -f ${file} && action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*lepton[^ \t]* //g' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/lepton\/include |' ../Makefile.package
+    sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/lepton$(LIBOBJDIR) |' ../Makefile.package
+    sed -i -e 's|^PKG_LIB =[ \t]*|&-llmplepton |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(lepton_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(lepton_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(lepton_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^[ \t]*include.*lepton.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/lepton\/Makefile.lammps
+' ../Makefile.package.settings
+
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*lepton[^ \t]* //g' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^[ \t]*include.*lepton.*$/d' ../Makefile.package.settings
+  fi
+
+fi

src/Makefile

@@ -88,6 +88,7 @@ PACKAGE = \
 	kspace \
 	latboltz \
 	latte \
+	lepton \
 	machdyn \
 	manifold \
 	manybody \
@@ -212,6 +213,7 @@ PACKLIB = \
 	kim \
 	kokkos \
 	latte \
+	lepton \
 	mpiio \
 	mscg \
 	poems \
@@ -224,6 +226,7 @@ PACKLIB = \
 	h5md \
 	ml-hdnnp \
 	latboltz \
+	lepton \
 	mdi \
 	mesont \
 	molfile \
@@ -240,7 +243,7 @@ PACKLIB = \
 
 PACKSYS = compress latboltz mpiio python
 
-PACKINT = atc awpmd colvars electrode gpu kokkos mesont ml-pod poems
+PACKINT = atc awpmd colvars electrode gpu kokkos lepton mesont ml-pod poems
 
 PACKEXT = \
 	adios \