Merge remote-tracking branch 'upstream/develop' into spl_rotation_wit…

…h_blas
QMCPACK · Aug 24, 2023 · 29dadab · 29dadab
2 parents 53f111e + cc438f7
commit 29dadab
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Showing 2 changed files with 14 additions and 5 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -658,9 +658,15 @@ else()
   set(HDF5_USE_STATIC_LIBRARIES off)
 endif()
 
-find_package(HDF5 1.10 COMPONENTS C)
+find_package(HDF5 COMPONENTS C) # Note: minimum version check is done below to bypass find_package
+                                # and HDF5 version compatibility subtleties
 
 if(HDF5_FOUND)
+  if(HDF5_VERSION)
+    if (HDF5_VERSION VERSION_LESS 1.10.0)
+      message(FATAL_ERROR "QMCPACK requires HDF5 version >= 1.10.0")
+    endif()
+  endif(HDF5_VERSION)
   if(HDF5_IS_PARALLEL)
     if(HAVE_MPI)
       message(STATUS "Parallel HDF5 library found")

diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py
@@ -1810,10 +1810,10 @@ class simulationcell(QIxml):
 #end class simulationcell
 
 class particleset(QIxml):
-    attributes = ['name','size','random','random_source','randomsrc','charge','source']
+    attributes = ['name','size','random','random_source','randomsrc','charge','source','spinor']
     elements   = ['group','simulationcell']
     attribs    = ['ionid','position']
-    write_types= obj(random=yesno)
+    write_types= obj(random=yesno,spinor=yesno)
     identifier = 'name'
 #end class particleset
 
@@ -2319,15 +2319,15 @@ class dm1b(QIxml): # legacy
     tag         = 'estimator'
     identifier  = 'type'
     attributes  = ['type','name','reuse']#reuse is a temporary dummy keyword
-    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
+    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
     write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
 #end class dm1b
 
 class onebodydensitymatrices(QIxml): # batched
     tag         = 'estimator'
     identifier  = 'type'
     attributes  = ['type','name','reuse']#reuse is a temporary dummy keyword
-    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
+    parameters  = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
     write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
 #end class onebodydensitymatrices
 
@@ -2536,6 +2536,7 @@ class vmc(QIxml):
                   'blocks','steps','substeps','timestep','maxcpusecs','rewind',
                   'storeconfigs','checkproperties','recordconfigs','current',
                   'stepsbetweensamples','samplesperthread','samples','usedrift',
+                  'spinmass',
                   'walkers','nonlocalpp','tau','walkersperthread','reconfiguration', # legacy - batched
                   'dmcwalkersperthread','current','ratio','firststep',
                   'minimumtargetwalkers','max_seconds']
@@ -2558,6 +2559,7 @@ class dmc(QIxml):
                   'stepsbetweensamples','samplesperthread','samples','reconfiguration',
                   'nonlocalmoves','maxage','alpha','gamma','reserve','use_nonblocking',
                   'branching_cutoff_scheme','feedback','sigmabound',
+                  'spinmass',
                   'walkers','nonlocalmove','pop_control','targetwalkers',               # legacy - batched
                   'minimumtargetwalkers','energybound','feedback','recordwalkers',
                   'fastgrad','popcontrol','branchinterval','usedrift','storeconfigs',
@@ -2812,6 +2814,7 @@ class gen(QIxml):
     l2_diffusion     = 'L2_diffusion',
     maxage           = 'MaxAge',
     sigmabound       = 'sigmaBound',
+    spinmass         = 'spinMass',
     )
 # afqmc names
 Names.set_afqmc_expanded_names(