Finalize RMG -> QMCPACK SD runs with twist averaging

QMCPACK · kgasperich · Sep 26, 2023 · Sep 27, 2023 · Sep 27, 2023 · Sep 27, 2023
commit 5c1528588688d6759d2ae87e8c6ef371b487aa95
diff --git a/nexus/lib/qmcpack.py b/nexus/lib/qmcpack.py
@@ -44,6 +44,7 @@
 from developer import unavailable
 from nexus_base import nexus_core
 from copy import deepcopy
+from rmg import Rmg 
 try:
     import h5py
 except:
@@ -174,7 +175,7 @@ def incorporate_result(self,result_name,result,sim):
         input = self.input
         system = self.system
         if result_name=='orbitals':
-            if isinstance(sim,Pw2qmcpack):
+            if isinstance(sim,(Pw2qmcpack,Rmg)):
 
                 h5file = result.h5file
 
@@ -273,7 +274,6 @@ def incorporate_result(self,result_name,result,sim):
                     #end if
                 #end if
                 qs.wavefunction = newwfn
-
             else:
                 self.error('incorporating orbitals from '+sim.__class__.__name__+' has not been implemented')
             #end if

diff --git a/nexus/lib/rmg.py b/nexus/lib/rmg.py
@@ -3,9 +3,12 @@
 ##################################################################
 
 
+import os
 from simulation import Simulation
+from generic import obj
 from rmg_input import RmgInput,generate_rmg_input
 from rmg_analyzer import RmgAnalyzer
+from execute import execute
 
 
 
@@ -15,24 +18,72 @@ class Rmg(Simulation):
     generic_identifier     = 'rmg'
     application            = 'rmg-cpu' 
     application_properties = set(['serial','mpi'])
-    application_results    = set([''])
+    application_results    = set(['orbitals','wavefunctions'])
+
+
+    def __init__(self,**sim_args):
+        sync_from_scf = sim_args.pop('sync_from_scf',True)
+        Simulation.__init__(self,**sim_args)
+        self.sync_from_scf = False
+        #calc = self.input.ontrol.get('calculation_mode',None)
+        if self.input.calculation_mode=='NSCF':
+            self.sync_from_scf = sync_from_scf
+        #end if
+    #end def __init__
+
+
 
 
     def check_result(self,result_name,sim):
         calculating_result = False
+        input =self.input
+        if result_name=='orbitals': 
+            conv_requested  = self.input.write_qmcpack_restart
+            calculating_result = conv_requested 
+        if result_name=='wavefunctions' :
+            calculating_result = True 
         return calculating_result
     #end def check_result
 
 
     def get_result(self,result_name,sim):
-        result = None
-        self.error('Ability to get result '+result_name+' has not been implemented.')
+        result = obj() 
+        input = self.input
+        outdir = 'Waves'
+        result.locdir   = self.locdir
+        result.outdir   = os.path.join(self.locdir,outdir)
+        if result_name=='orbitals':
+            h5file = 'wave.out.h5'
+            result.h5file = os.path.join(self.locdir,outdir,h5file)
+        if result_name=='wavefunctions':
+            result.location = os.path.join(self.locdir,outdir,'wave.out')
+        #self.error('Ability to get result '+result_name+' has not been implemented.')
         return result
     #end def get_result
 
 
     def incorporate_result(self,result_name,result,sim):
-        self.error('ability to incorporate result '+result_name+' has not been implemented')
+        #self.error('ability to incorporate result '+result_name+' has not been implemented')
+        if result_name=='wavefunctions':
+            res_path = os.path.abspath(result.locdir)
+            loc_path = os.path.abspath(self.locdir)
+            if res_path==loc_path:
+                None # don't need to do anything if in same directory
+            elif self.sync_from_scf: # rsync output into nscf dir
+                outdir = os.path.join(self.locdir,'Waves')
+                #outdir = os.path.join(self.locdir,c.outdir)
+                command = 'rsync -av {0}/* {1}/'.format(result.outdir,outdir)
+                if not os.path.exists(outdir):
+                    os.makedirs(outdir)
+                #end if
+                sync_record = os.path.join(outdir,'nexus_sync_record')
+                if not os.path.exists(sync_record):
+                    execute(command)
+                    f = open(sync_record,'w')
+                    f.write('\n')
+                    f.close()
+                #end if
+            #end if
     #end def incorporate_result