Merge pull request #3877 from jtkrogel/nx_maxsec

Nexus: proper use of max_seconds in legacy drivers

nexus/lib/qmcpack_input.py

@@ -2482,7 +2482,7 @@ class linear(QIxml):
                   'tries','min_walkers','samplesperthread',
                   'shift_i','shift_s','max_relative_change','max_param_change',
                   'chase_lowest','chase_closest','block_lm','nblocks','nolds',
-                  'nkept',
+                  'nkept','max_seconds'
                   ]
     costs      = ['energy','unreweightedvariance','reweightedvariance','variance','difference']
     write_types = obj(gpu=yesno,usedrift=yesno,nonlocalpp=yesno,usebuffer=yesno,use_nonlocalpp_deriv=yesno,chase_lowest=yesno,chase_closest=yesno,block_lm=yesno)
@@ -2509,7 +2509,7 @@ class vmc(QIxml):
     tag = 'qmc'
     attributes = ['method','multiple','warp','move','gpu','checkpoint','trace','target','completed','id']
     elements   = ['estimator','record']
-    parameters = ['walkers','warmupsteps','blocks','steps','substeps','timestep','usedrift','stepsbetweensamples','samples','samplesperthread','nonlocalpp','tau','walkersperthread','reconfiguration','dmcwalkersperthread','current','ratio','firststep','minimumtargetwalkers']
+    parameters = ['walkers','warmupsteps','blocks','steps','substeps','timestep','usedrift','stepsbetweensamples','samples','samplesperthread','nonlocalpp','tau','walkersperthread','reconfiguration','dmcwalkersperthread','current','ratio','firststep','minimumtargetwalkers','max_seconds']
     write_types = obj(gpu=yesno,usedrift=yesno,nonlocalpp=yesno,reconfiguration=yesno,ratio=yesno,completed=yesno)
 #end class vmc
 
@@ -2518,7 +2518,7 @@ class dmc(QIxml):
     tag = 'qmc'
     attributes = ['method','move','gpu','multiple','warp','checkpoint','trace','target','completed','id','continue']
     elements   = ['estimator']
-    parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','l2_diffusion','maxage']
+    parameters = ['walkers','warmupsteps','blocks','steps','timestep','nonlocalmove','nonlocalmoves','pop_control','reconfiguration','targetwalkers','minimumtargetwalkers','sigmabound','energybound','feedback','recordwalkers','fastgrad','popcontrol','branchinterval','usedrift','storeconfigs','en_ref','tau','alpha','gamma','stepsbetweensamples','max_branch','killnode','swap_walkers','swap_trigger','branching_cutoff_scheme','l2_diffusion','maxage','max_seconds']
     write_types = obj(gpu=yesno,nonlocalmoves=yesnostr,reconfiguration=yesno,fastgrad=yesno,completed=yesno,killnode=yesno,swap_walkers=yesno,l2_diffusion=yesno)
 #end class dmc
 
@@ -6193,6 +6193,7 @@ def generate_opts(opt_reqs,**kwargs):
     substeps             = 10,                 
     timestep             = 0.3,
     usedrift             = False,  
+    max_seconds          = None,
     )
 
 linear_quartic_legacy_defaults = obj(
@@ -6248,6 +6249,7 @@ def generate_opts(opt_reqs,**kwargs):
     timestep    = 0.3,
     checkpoint  = -1,
     usedrift    = None,
+    max_seconds = None,
     )
 vmc_test_legacy_defaults = obj(
     warmupsteps = 10,
@@ -6289,6 +6291,7 @@ def generate_opts(opt_reqs,**kwargs):
     maxage                  = None,
     feedback                = None,
     sigmabound              = None,
+    max_seconds             = None,
     )
 dmc_test_legacy_defaults = obj(
     vmc_warmupsteps = 10,
@@ -6564,6 +6567,11 @@ def generate_legacy_opt_calculations(
     if len(invalid)>0:
         error('invalid optimization inputs provided\ninvalid inputs: {}\nvalid options are: {}'.format(sorted(invalid),sorted(allowed_opt_method_legacy_inputs)))
     #end if
+    for k in list(opt_inputs.keys()):
+        if opt_inputs[k] is None:
+            del opt_inputs[k]
+        #end if
+    #end for
     if 'minmethod' in opt_inputs and opt_inputs.minmethod.lower().startswith('oneshift'):
         opt_inputs.minmethod = 'OneShiftOnly'
         oneshift = True
@@ -6629,6 +6637,7 @@ def generate_legacy_vmc_calculations(
     timestep   ,
     checkpoint ,
     usedrift   ,
+    max_seconds,
     loc        = 'generate_vmc_calculations',
     ):
 
@@ -6645,6 +6654,9 @@ def generate_legacy_vmc_calculations(
     if usedrift is not None:
         vmc_calc.usedrift = usedrift
     #end if
+    if max_seconds is not None:
+        vmc_calc.max_seconds = max_seconds
+    #end if
 
     vmc_calcs = [vmc_calc]
 
@@ -6682,6 +6694,7 @@ def generate_legacy_dmc_calculations(
     maxage                 ,
     feedback               ,
     sigmabound             ,
+    max_seconds            ,
     loc                 = 'generate_dmc_calculations',
     ):
 
@@ -6709,6 +6722,9 @@ def generate_legacy_dmc_calculations(
     if vmc_usedrift is not None:
         vmc_calc.usedrift = vmc_usedrift
     #end if
+    if max_seconds is not None:
+        vmc_calc.max_seconds = max_seconds
+    #end if
 
     dmc_calcs = [vmc_calc]
     if eq_dmc:
@@ -6743,6 +6759,7 @@ def generate_legacy_dmc_calculations(
         maxage                  = maxage    ,
         feedback                = feedback  ,
         sigmabound              = sigmabound,
+        max_seconds             = max_seconds,
         )
     for calc in dmc_calcs:
         if isinstance(calc,dmc):
@@ -7092,11 +7109,11 @@ def generate_basic_input(**kwargs):
     # apply method specific defaults
     if kw.qmc is not None:
         if kw.driver not in qmc_defaults:
-            QmcpackInput.class_error('Invalid input for argument "driver"\nInvalid input: {}\nValid options are: {}'.format(kw.driver,sorted(qmc_defaults.keys())),'generate_basic_input')
+            QmcpackInput.class_error('Invalid input for argument "driver".\nInvalid input: {}\nValid options are: {}'.format(kw.driver,sorted(qmc_defaults.keys())),'generate_qmcpack_input')
         #end if
         qmc_driver_defaults = qmc_defaults[kw.driver]
         if kw.qmc not in qmc_driver_defaults:
-            QmcpackInput.class_error('Invalid input for argument "qmc"\nInvalid input: {}\nValid options are: {}'.format(kw.qmc,sorted(qmc_driver_defaults.keys())),'generate_basic_input')
+            QmcpackInput.class_error('Invalid input for argument "qmc".\nInvalid input: {}\nValid options are: {}'.format(kw.qmc,sorted(qmc_driver_defaults.keys())),'generate_qmcpack_input')
         #end if
         qmc_keys = ['driver']
         kw.set_optional(**qmc_driver_defaults[kw.qmc])
@@ -7105,7 +7122,7 @@ def generate_basic_input(**kwargs):
             opt_method_driver_defaults = opt_method_defaults[kw.driver]
             key = (kw.method,kw.minmethod.lower())
             if key not in opt_method_driver_defaults:
-                QmcpackInput.class_error('invalid input for arguments "method,minmethod"\ninvalid input: {}\nvalid options are: {}'.format(key,sorted(opt_method_driver_defaults.keys())),'generate_basic_input')
+                QmcpackInput.class_error('invalid input for arguments "method,minmethod".\nInvalid input: {}\nValid options are: {}'.format(key,sorted(opt_method_driver_defaults.keys())),'generate_qmcpack_input')
             #end if
             kw.set_optional(**opt_method_driver_defaults[key])
             qmc_keys += list(opt_method_driver_defaults[key].keys())
@@ -7116,11 +7133,14 @@ def generate_basic_input(**kwargs):
     # screen for invalid keywords
     invalid_kwargs = set(kw.keys())-valid
     if len(invalid_kwargs)>0:
-        QmcpackInput.class_error('invalid input parameters encountered\ninvalid input parameters: {0}\nvalid options are: {1}'.format(sorted(invalid_kwargs),sorted(valid)),'generate_qmcpack_input')
+        QmcpackInput.class_error('invalid input parameters encountered.\nInvalid input parameters: {0}\nValid options are: {1}'.format(sorted(invalid_kwargs),sorted(valid)),'generate_qmcpack_input')
     #end if
 
+    batched = kw.driver=='batched'
+    legacy  = kw.driver=='legacy'
+
     if kw.system=='missing':
-        QmcpackInput.class_error('generate_basic_input argument system is missing\nif you really do not want particlesets to be generated, set system to None')
+        QmcpackInput.class_error('argument "system" is missing.\nIf you really do not want particlesets to be generated, set system to None.','generate_qmcpack_input')
     #end if
     if kw.bconds is None:
         if kw.system is not None:
@@ -7168,11 +7188,13 @@ def generate_basic_input(**kwargs):
         series      = kw.series,
         application = application(),
         )
-    if kw.maxcpusecs is not None:
-        proj.maxcpusecs = kw.maxcpusecs
-    #end if
-    if kw.max_seconds is not None:
-        proj.max_seconds = kw.max_seconds
+    if batched:
+        if kw.maxcpusecs is not None:
+            proj.maxcpusecs = kw.maxcpusecs
+        #end if
+        if kw.max_seconds is not None:
+            proj.max_seconds = kw.max_seconds
+        #end if
     #end if
 
     simcell = generate_simulationcell(
@@ -7196,7 +7218,7 @@ def generate_basic_input(**kwargs):
 
     if kw.det_format=='new':
         if kw.excitation is not None:
-            QmcpackInput.class_error('user provided "excitation" input argument with new style determinant format\nplease add det_format="old" and try again')
+            QmcpackInput.class_error('user provided "excitation" input argument with new style determinant format.\nPlease add det_format="old" and try again','generate_qmcpack_input')
         #end if
         if kw.system is not None and isinstance(kw.system.structure,Jellium):
             ssb = generate_sposet_builder(
@@ -7256,7 +7278,7 @@ def generate_basic_input(**kwargs):
             system         = kw.system,
             )
     else:
-        QmcpackInput.class_error('generate_basic_input argument det_format is invalid\n  received: {0}\n  valid options are: new,old'.format(det_format))
+        QmcpackInput.class_error('argument "det_format" is invalid.\nReceived: {0}\nValid options are: new, old'.format(det_format),'generate_qmcpack_input')
     #end if