mirror of https://github.com/QMCPACK/qmcpack.git
nexus: scans of arbitrary parameters in qmcpack workflows
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7040 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel
parent
dccbcf66c3
commit
ae59ce1e66
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@ -786,6 +786,7 @@ class Projwfc(PostProcessSimulation):
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lowdin_file = self.identifier+'.lowdin'
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filepath = os.path.join(self.locdir,lowdin_file)
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analyzer.write_lowdin(filepath)
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analyzer.write_lowdin(filepath+'_long',long=True)
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except:
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None
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#end try
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@ -161,6 +161,31 @@ def prevent_invalid_input(invalid,loc):
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#end def prevent_invalid_input
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def render_parameter_key(v,loc='render_parameter_key'):
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if isinstance(v,list):
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vkey = tuple(v)
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elif isinstance(v,ndarray):
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vkey = tuple(v.ravel())
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else:
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vkey = v
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#end if
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if not hashable(vkey):
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error('parameter value is not hashable\nvalue provided: {0}\nvalue type: {1}\nplease restrict parameter values to basic types such as str,int,float,tuple and combinations of these'.format(v,v.__class__.__name__),loc)
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#end if
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return vkey
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#end def render_parameter_key
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def render_parameter_label(vkey,loc='render_parameter_label'):
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if isinstance(vkey,(int,float,str)):
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vlabel = str(vkey)
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elif isinstance(vkey,tuple):
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vlabel = str(vkey).replace('(','').replace(')','').replace(' ','').replace(',','_')
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else:
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error('cannot transform parameter value key into a directory name\nvalue key: {0}\ntype: {1}\nplease restrict parameter values to basic types such as str,int,float,tuple and combinations of these'.format(vkey,vkey.__class__.__name__),loc)
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#end if
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return vlabel
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#end def render_parameter_label
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@ -1394,8 +1419,10 @@ def system_scan(
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systems = missing,
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sysdirs = missing,
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syskeys = None,
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same_jastrow = False,
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same_jastrow = False, # deprecated
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jastrow_key = missing,
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J2_source = None,
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J3_source = None,
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loc = 'system_scan',
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**kwargs
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):
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@ -1419,10 +1446,9 @@ def system_scan(
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error('must provide one key per system via syskeys keyword\nnumber of keys provided: {0}\nnumber of systems: {1}'.format(len(syskeys),len(systems)),loc)
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#end if
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same_jastrow = not missing(jastrow_key)
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if same_jastrow:
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if missing(jastrow_key):
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error('requested same jastrow across scan but no system key was provided via jastrow_key keyword',loc)
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elif jastrow_key not in set(syskeys):
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if jastrow_key not in set(syskeys):
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error('key used to identify jastrow for use across scan was not found\njastrow key provided: {0}\nsystem keys present: {1}'.format(jastrow_key,sorted(system_keys)),loc)
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#end if
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sys = obj()
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@ -1442,8 +1468,6 @@ def system_scan(
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#end for
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#end if
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J2_source = None
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J3_source = None
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sims = obj()
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for n in xrange(len(systems)):
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qckw = process_qmcpack_chain_kwargs(
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@ -1452,15 +1476,11 @@ def system_scan(
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loc = loc,
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**kwargs
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)
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qckw.basepath = os.path.join(basepath,dirname,sysdirs[n])
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if J2_source is not None:
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qckw.J2_source = J2_source
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#end if
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if J3_source is not None:
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qckw.J3_source = J3_source
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#end if
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qckw.basepath = os.path.join(basepath,dirname,sysdirs[n])
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qckw.J2_source = J2_source
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qckw.J3_source = J3_source
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qcsims = qmcpack_chain(**qckw)
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if same_jastrow:
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if same_jastrow and n==0:
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J2_source = qcsims.get_optional('optJ2',None)
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J3_source = qcsims.get_optional('optJ3',None)
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#end if
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@ -1472,51 +1492,41 @@ def system_scan(
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def system_parameter_scan(
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basepath = missing,
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dirname = 'system_param_scan',
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sysfunc = missing,
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variable = missing,
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values = missing,
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fixed = None,
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loc = 'system_parameter_scan',
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basepath = missing,
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dirname = 'system_param_scan',
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sysfunc = missing,
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parameter = missing,
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variable = missing, # same as parameter, to be deprecated
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values = missing,
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fixed = None,
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loc = 'system_parameter_scan',
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**kwargs
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):
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set_loc(loc)
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require('basepath',basepath)
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require('sysfunc' ,sysfunc )
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require('variable',variable)
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require('values' ,values )
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if missing(parameter):
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parameter = variable
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#end if
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require('basepath' ,basepath )
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require('sysfunc' ,sysfunc )
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require('parameter',parameter)
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require('values' ,values )
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systems = []
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sysdirs = []
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syskeys = []
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for v in values:
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params = obj()
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params[variable] = v
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params[parameter] = v
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if fixed!=None:
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params.set(**fixed)
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#end if
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system = sysfunc(**params)
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if isinstance(v,list):
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vkey = tuple(v)
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elif isinstance(v,ndarray):
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vkey = tuple(v.ravel())
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else:
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vkey = v
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#end if
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if not hashable(vkey):
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error('inputted system generation variable value is not hashable\nvalue provided: {0}\nvalue type: {1}\nplease restrict system generation variables to basic types such as str,int,float,tuple and combinations of these'.format(v,v.__class__.__name__),loc)
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#end if
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if isinstance(vkey,(int,float,str)):
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vstr = str(vkey)
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elif isinstance(vkey,tuple):
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vstr = str(vkey).replace('(','').replace(')','').replace(' ','').replace(',','_')
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else:
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error('cannot convert system generation variable value into a directory name\nvalue provided: {0}\nvalue type: {1}\nplease restrict system generation variables to basic types such as str,int,float,tuple and combinations of these'.format(v,v.__class__.__name__),loc)
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#end if
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sysdir = '{0}_{1}'.format(variable,vstr)
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vkey = render_parameter_key(v,loc)
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vlabel = render_parameter_label(vkey,loc)
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sysdir = '{0}_{1}'.format(parameter,vlabel)
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systems.append(system)
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sysdirs.append(sysdir)
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syskeys.append(vkey)
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@ -1539,6 +1549,98 @@ def system_parameter_scan(
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def input_parameter_scan(
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basepath = missing,
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dirname = 'input_param_scan',
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section = missing,
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parameter = missing,
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variable = missing, # same as parameter, to be deprecated
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values = missing,
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tags = missing,
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jastrow_key = missing,
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J2_source = None,
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J3_source = None,
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loc = 'input_parameter_scan',
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**kwargs
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):
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set_loc(loc)
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if missing(parameter):
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parameter = variable
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#end if
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require('basepath' ,basepath )
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require('section' ,section )
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require('parameter',parameter)
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require('values' ,values )
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if not missing(tags) and len(tags)!=len(values):
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error('must provide one tag (directory label) per parameter value\nnumber of values: {0}\nnumber of tags: {1}\nvalues provided: {2}\ntags provided: {3}'.format(len(values),len(tags),values,tags),loc)
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#end if
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paramdirs = []
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paramkeys = []
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n = 0
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for v in values:
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if not missing(tags):
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vkey = tags[n]
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else:
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vkey = render_parameter_key(v,loc)
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#end if
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vlabel = render_parameter_label(vkey,loc)
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paramdir = '{0}_{1}'.format(parameter,vlabel)
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paramdirs.append(paramdir)
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paramkeys.append(vkey)
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n+=1
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#end for
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same_jastrow = not missing(jastrow_key)
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if same_jastrow:
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jastrow_key = render_key(jastrow_key,loc)
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if not jastrow_key in set(paramkeys):
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error('input parameter value for fixed Jastrow not found\njastrow key provided: {0}\nparameter keys present: {1}'.format(jastrow_key,paramkeys),loc)
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#end if
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values = list(values)
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index = paramkeys.index(jastrow_key)
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paramdirs.insert(0,paramdirs.pop(index))
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paramkeys.insert(0,paramkeys.pop(index))
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values.insert(0,values.pop(index))
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#end if
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ip_sims = obj()
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for n in xrange(len(paramkeys)):
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qckw = process_qmcpack_chain_kwargs(
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defaults = qmcpack_chain_defaults,
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loc = loc,
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**kwargs
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)
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# just do the simplest thing for now: duplicate full workflows
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# later should branch workflow only downstream from varying sim
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if 'inputs' not in section:
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error('section must be a name of the form *_inputs\nsection provided: {0}\ninput sections present: {1}'.format(section,[s for s in sorted(qckw.keys()) if 'inputs' in s]),loc)
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elif section not in qckw:
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error('input section not found\ninput section provided: {0}\ninput sections present: {1}'.format(section,[s for s in sorted(qckw.keys()) if 'inputs' in s]),loc)
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#end if
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qckw[section][parameter] = values[n]
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qckw.basepath = os.path.join(basepath,dirname,paramdirs[n])
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qckw.J2_source = J2_source
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qckw.J3_source = J3_source
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qcsims = qmcpack_chain(**qckw)
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if same_jastrow and n==0:
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J2_source = qcsims.get_optional('optJ2',None)
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J3_source = qcsims.get_optional('optJ3',None)
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#end if
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ip_sims[paramkeys[n]] = qcsims
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#end for
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return ip_sims
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#end def input_parameter_scan
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if __name__=='__main__':
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print 'simple driver for qmcpack_workflows functions'
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