From 231d4f7915b0a7d7c02f2d18b669745e85ba9597 Mon Sep 17 00:00:00 2001 From: Jaron Krogel Date: Wed, 23 Aug 2023 17:03:51 -0400 Subject: [PATCH 1/3] nexus: add spinor inputs --- nexus/lib/qmcpack_input.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py index a11044969d..6f401765db 100644 --- 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 @@ -2319,7 +2319,7 @@ 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 @@ -2327,7 +2327,7 @@ 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( From a1e64c2b5bf420f8219e4cab6ed46947ced14d55 Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Wed, 23 Aug 2023 21:51:20 -0400 Subject: [PATCH 2/3] Update HDF5 detection --- CMakeLists.txt | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 23a8b5f19b..29a0252979 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -658,9 +658,14 @@ else() set(HDF5_USE_STATIC_LIBRARIES off) endif() -find_package(HDF5 1.10 COMPONENTS C) +find_package(HDF5 COMPONENTS C) 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") From 53bee1aae202a556a13222c583a4b59db7170f83 Mon Sep 17 00:00:00 2001 From: "Paul R. C. Kent" Date: Thu, 24 Aug 2023 10:28:26 -0400 Subject: [PATCH 3/3] Add comment --- CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 29a0252979..271631d012 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -658,7 +658,8 @@ else() set(HDF5_USE_STATIC_LIBRARIES off) endif() -find_package(HDF5 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)