From 6d1891a99ad74d46a69ee107b8064996f859edea Mon Sep 17 00:00:00 2001
From: "Oleg E. Peil" <Oleg.Peil@unige.ch>
Date: Tue, 10 May 2016 11:43:29 +0200
Subject: [PATCH] Fixed problems with SC script

* Fixed obvious bugs:
  -- forgotten 'import re'
  -- import user script by name from string
  -- 'import converter' instead of 'import plovasp...'

* Number of iterations provided by the bash-script now has
an affect.

* Added a possibility to specify an alternative cfg-file
---
 python/converters/plovasp/sc_dmft.py | 48 +++++++++++++++++++++-------
 shells/vasp_dmft.bash.in             |  2 +-
 2 files changed, 38 insertions(+), 12 deletions(-)

diff --git a/python/converters/plovasp/sc_dmft.py b/python/converters/plovasp/sc_dmft.py
index 02b5117a..f5897539 100644
--- a/python/converters/plovasp/sc_dmft.py
+++ b/python/converters/plovasp/sc_dmft.py
@@ -24,13 +24,14 @@
 #
 ################################################################################
 
-import os
 import errno
+import os
+import re
+import time
 import signal
 import sys
-import time
 import pytriqs.utility.mpi as mpi
-import converters.plovasp.main as plovasp
+import converter
 
 debug = True
 #
@@ -87,7 +88,7 @@ class bcolors:
 #
 # Main self-consistent cycle
 #
-def run_all(vasp_pid):
+def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter):
     """
     """
     mpi.report("  Waiting for VASP lock to appear...")
@@ -96,6 +97,7 @@ def run_all(vasp_pid):
 
     vasp_running = True
 
+    iter = 0
     while vasp_running:
         if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC
         mpi.report("  Waiting for VASP lock to disappear...")
@@ -107,14 +109,23 @@ def run_all(vasp_pid):
                 mpi.report("  VASP stopped")
                 vasp_running = False
                 break
-
+# Tell VASP to stop if the maximum number of iterations is reached
+        iter += 1
+        if iter = n_iter:
+            if mpi.is_master_node():
+                print "\n  Maximum number of iterations reached."
+                print "  Aborting VASP iterations...\n"
+                f_stop = open('STOPCAR', 'wt')
+                f_stop.write("LABORT = .TRUE.\n")
+                f_stop.close()
+        
         if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC
         err = 0
         exc = None
         try:
             if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC
             if mpi.is_master_node():
-                plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./')
+                converter.generate_and_output_as_text(cfg_file, vasp_dir='./')
 # Read energy from OSZICAR
                 dft_energy = get_dft_energy()
         except Exception, exc:
@@ -167,19 +178,34 @@ def run_all(vasp_pid):
     mpi.report("***Done")
 
 def main():
+    import importlib
     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"
+            print "ERROR: VASP process pid must be provided as the first argument"
         raise
 
     try:
-        dmft_script = re.sub("\.py$", "", sys.argv[2])
+        n_iter = int(sys.argv[2])
+    except (ValueError, KeyError):
+        if mpi.is_master_node():
+            print "ERROR: Number of iterations must be provided as the second argument"
+        raise
+
+    try:
+        dmft_script = re.sub("\.py$", "", sys.argv[3])
     except:
         if mpi.is_master_node():
-            print "User-defined DMFT script must be provided as the second argument"
+            print "ERROR: User-defined DMFT script must be provided as the third argument"
         raise
+
+# Optional parameter: config-file name
+    try:
+        cfg_file = sys.argv[4]
+    except KeyError:
+        cfg_file = 'plo.cfg'
+
 #    if len(sys.argv) > 1:
 #        vasp_path = sys.argv[1]
 #    else:
@@ -191,9 +217,9 @@ def main():
 #            raise
     signal.signal(signal.SIGINT, sigint_handler)
 
-    from dmft_script import dmft_cycle
+    dmft_mod = importlib.import_module(dmft_script)
 
-    run_all(vasp_pid)
+    run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter)
 
 if __name__ == '__main__':
     main()
diff --git a/shells/vasp_dmft.bash.in b/shells/vasp_dmft.bash.in
index b80e8bb6..a94d66c7 100755
--- a/shells/vasp_dmft.bash.in
+++ b/shells/vasp_dmft.bash.in
@@ -83,5 +83,5 @@ stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR/vasp" &
 
 PYTRIQS=@CMAKE_INSTALL_PREFIX@/bin/pytriqs
 
-$MPIRUN_CMD -np $NPROC $PYTRIQS -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $DMFT_SCRIPT || kill %1
+$MPIRUN_CMD -np $NPROC $PYTRIQS -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1