Mliappy2

examples/mliappy/in.mliap.pytorch.Ta06A

@@ -22,20 +22,6 @@ create_atoms    1 box
 
 mass 1 180.88
 
-python          simple here """
-from __future__ import print_function
-
-def simple():
-  foo = 0
-  print("Inside simple function")
-  try:
-    foo += 1
-  except Exception as e:
-    print("FOO error:", e)
-"""
-
-python          simple invoke
-
 # choose potential
 
 include Ta06A.mliap.pytorch

src/MLIAPPY/Install.sh

@@ -0,0 +1,53 @@
+# 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
+}
+
+# force rebuild of files using python header
+
+touch ../lmppython.h
+
+# 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|^PKG_INC =[ \t]*|&-DLMP_MLIAPPY |' ../Makefile.package
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*MLIAPPY[^ \t]* //g' ../Makefile.package
+  fi
+
+fi