clean-up

diff --git a/qcg/utils.py b/qcg/utils.py
index 43fac0e..d34c212 100644 (file)
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -13,10 +13,7 @@ from pyqcg.description import JobDescription
 from filex.ftp import FTPOperation
 from qcg import constants
 
-
 from django.utils import encoding
-# for Debugging
-from pprint import pprint
 
 def get_attributes(obj, attrs):
     return {name: getattr(obj, name) for name in attrs if getattr(obj, name) is not None}
@@ -65,7 +62,7 @@ def generate_md_inputfile(params):
     opis=params['note'][:80]
     md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore'))
     # Dane kontrolne obliczen
-    md_input.append('SEED=-3059743 PDBREFONE_LETTER MD EXTCONF RESCALE_MODE=2')
+    md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
     ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
     ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
     md_input.append('{:<79}&'.format(ctl_data))
@@ -102,7 +99,6 @@ def generate_md_inputfile(params):
 def to_job_desc(params, proxy):
     QCG.start()
     desc = JobDescription(Credential(proxy))
-    desc.sequence=None
 
     direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
                   'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'notify',
@@ -135,13 +131,9 @@ def to_job_desc(params, proxy):
         desc.set_reservation(params['reservation'])
     if params['watch_output']:
         desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
-    if params['sequence']:
-        desc.sequence=params['sequence']
 
     # TODO monitoring
 
-    print "Hello from to_job_desc function"
-    pprint(params)
     print desc.sequence
     
     return desc
@@ -154,7 +146,6 @@ def to_form_data(xml):
     QCG.start()
     desc = JobDescription()
     desc.xml_description = xml
-    #desc.sequence=None
 
     direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
                   'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'persistent')
@@ -196,7 +187,4 @@ def to_form_data(xml):
             params['postprocess_type'] = JobDescriptionForm.Process.CMD
             params['postprocess_cmd'] = desc.postprocess
 
-    
-    print "Hello from to_form_data function"
-    pprint(params)
     return params

diff --git a/qcg/views.py b/qcg/views.py
index 073c08b..0be97bb 100644 (file)
--- a/qcg/views.py
+++ b/qcg/views.py
@@ -235,8 +235,7 @@ def job_submit(request, template_id=None):
             ftp.wait()
             
             params['persistent'] = True
-            # Debugging parametrów
-            # pprint(params)
+
             job_desc = to_job_desc(params, request.session['proxy'])