Added a charge self-consistency script

The charge self-consistency script is run from bin directory.
The corresponding Python script 'sc_dmft.py' has been modified
accordingly.

python/converters/plovasp/sc_dmft.py

@@ -31,7 +31,6 @@ import sys
 import time
 import pytriqs.utility.mpi as mpi
 import converters.plovasp.main as plovasp
-from test_ham_hf import dmft_cycle
 
 debug = True
 #
@@ -167,14 +166,20 @@ def run_all(vasp_pid):
 
     mpi.report("***Done")
 
-
-if __name__ == '__main__':
+def main():
     try:
         vasp_pid = int(sys.argv[1])
     except (ValueError, KeyError):
         if mpi.is_master_node():
             print "VASP process pid must be provided as the first argument"
         raise
+
+    try:
+        dmft_script = re.sub("\.py$", "", sys.argv[2])
+    except:
+        if mpi.is_master_node():
+            print "User-defined DMFT script must be provided as the second argument"
+        raise
 #    if len(sys.argv) > 1:
 #        vasp_path = sys.argv[1]
 #    else:
@@ -186,4 +191,9 @@ if __name__ == '__main__':
 #            raise
     signal.signal(signal.SIGINT, sigint_handler)
 
+    from dmft_script import dmft_cycle
+
     run_all(vasp_pid)
+
+if __name__ == '__main__':
+    main()

python/converters/plovasp/sc_dmft.sh

@@ -1,9 +0,0 @@
-#/bin/bash
-
-NPROC=4
-
-rm -f vasp.lock
-stdbuf -o 0 mpirun -np $NPROC ~/Codes/vasp/build_20151202/vasp.5.4.2/build/std/vasp &
-
-mpirun -np $NPROC ./run_build.sh sc_dmft.py $(jobs -p) || kill %1
-

shells/CMakeLists.txt

@@ -3,3 +3,7 @@ configure_file(plovasp.bash.in plovasp)
 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/plovasp DESTINATION bin
         PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
 
+configure_file(vasp_dmft.bash.in vasp_dmft)
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin
+        PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
+

shells/vasp_dmft.bash.in

@@ -0,0 +1,85 @@
+#/bin/bash
+
+MPIRUN_CMD=mpirun
+
+show_help()
+{
+echo "
+Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> [-p <path to VASP directory>] [<dmft_script.py>]
+
+       If the number of cores is note specified it is set to 1 by default.
+
+       <dmft_script.py> must provide an importable function 'dmft_cycle()' which is invoked
+       once per DFT+DMFT iteration. If the script name is omitted the default name 
+       'csc_dmft.py' is used.
+
+       If the path to VASP directory is not specified it must be provided by a
+       variable VASP_DIR.
+"
+}
+
+while getopts ":n:i:" opt; do
+  case $opt in
+     n)
+#        echo "Option: Ncpu, argument: $OPTARG"
+        if [ -n "$OPTARG" ]; then
+           NPROC=$OPTARG
+#           echo "Number of cores: $NPROC"
+        fi
+        ;;
+     i)
+#        echo "Option: Niter"
+        if [ -n "$OPTARG" ]; then
+           NITER=$OPTARG
+#           echo "Number of iterations: $NITER"
+        fi
+        ;;
+     p)
+        if [ -n "$OPTARG" ]; then
+           VASP_DIR=$OPTARG
+        fi
+        ;;
+      :)
+        echo "  Error: Option -$OPTARG requires an argument" >&2
+        show_help
+        exit 1
+        ;;
+     \?)
+        echo "  Error: Invalid option -$OPTARG" >&2
+  esac
+done
+
+if [ -z "$NITER" ]; then
+  echo "  Error: Number of iterations must be specified with option -i" >&2
+  show_help
+  exit 1
+fi
+
+if [ -z "$VASP_DIR" ]; then
+  echo "  Error: A path to VASP directory must be given either with option -p or by setting variable VASP_DIR" >&2
+  show_help
+  exit 1
+fi
+
+if [ -z "$NPROC" ]; then
+  echo "  Number of cores not specified, setting to 1"
+  NPROC=1
+fi
+
+shift $((OPTIND-1))
+
+if [ -z "$1" ]; then
+  DMFT_SCRIPT=csc_dmft.py
+else
+  DMFT_SCRIPT=$1
+fi
+
+echo "  Number of cores: $NPROC"
+echo "  Number of iterations: $NITER"
+echo "  Script name: $DMFT_SCRIPT"
+
+rm -f vasp.lock
+stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR/vasp" &
+
+$MPIRUN_CMD -np $NPROC pytriqs -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $DMFT_SCRIPT || kill %1
+