Merge pull request #16711 from lexming/20221123103450_new_pr_Block153…

…20210723 {phys}[foss/2022a] Block v1.5.3-20200525
easybuilders · Jan 20, 2023 · d6aeaaf · d6aeaaf
2 parents c95857f + d14524f
commit d6aeaaf
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diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022a.eb b/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022a.eb
@@ -0,0 +1,53 @@
+easyblock = 'MakeCp'
+
+name = 'Block'
+version = '1.5.3-20200525'
+_commit = 'f95317b08043b7c531289576d59ad74a6d920741'
+
+homepage = 'https://sanshar.github.io/Block/'
+description = """Block implements the density matrix renormalization group (DMRG) algorithm for
+quantum chemistry."""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'cstd': 'c++11', 'pic': True}
+
+# Version 1.5 is a major rewrite of Block that was named at some point StackBlock
+# sources are available in sanshar/StackBlock
+# sources at sanshar/Block@b0e3671aad and pyscf/Block@db27636b76 correspond to version 1.1.1
+source_urls = ['https://github.com/sanshar/StackBlock/archive']
+sources = [{'download_filename': '%s.tar.gz' % _commit, 'filename': '%(version)s.tar.gz'}]
+patches = [
+    'Block-1.5.3_use-eb-environment.patch',
+    'Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch',
+]
+checksums = [
+    {'1.5.3-20200525.tar.gz': '8d793c5e460d7747a0adcb06ce4b457c6750cf2d42cead1d060db8b44643c3b1'},
+    {'Block-1.5.3_use-eb-environment.patch': '7f3e8a52f28d251441d20dfde1f9cb8cdc0c34216defab61cc6980e540a6cf60'},
+    {'Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch':
+     'f53f1f88cb7b12ab38d1313f93a9bbd31c745dca1beca7a8d51d00e0ae4e762f'},
+]
+
+dependencies = [
+    ('Boost.MPI', '1.79.0'),
+]
+
+buildopts = [
+    # Multi-threaded build (block.spin_adapted-serial)
+    'OPENMP="yes" EXECUTABLE="block.spin_adapted-serial"',
+    # MPI build (block.spin_adapted)
+    'USE_MPI="yes"',
+]
+
+files_to_copy = [(['block.spin_adapted*'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/block.spin_adapted', 'bin/block.spin_adapted-serial'],
+    'dirs': [],
+}
+
+sanity_check_commands = [
+    "block.spin_adapted-serial --version",
+    "%(mpi_cmd_prefix)s block.spin_adapted --version",
+]
+
+moduleclass = 'phys'
diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch b/easybuild/easyconfigs/b/Block/Block-1.5.3_replace_mpi_cxx_binds_with_boost_mpi.patch
@@ -0,0 +1,107 @@
+From ced3681cd8c4fe5e10f84d23973ed0e5ee4e0098 Mon Sep 17 00:00:00 2001
+From: Matthias Degroote <[email protected]>
+Date: Sat, 13 Mar 2021 15:49:28 +0100
+Subject: [PATCH] Remove old c++ MPI bindings
+
+--- input.C.orig	2023-01-07 01:14:17.074836000 +0100
++++ input.C	2023-01-17 14:22:56.060651139 +0100
+@@ -24,7 +24,6 @@
+ #include <boost/algorithm/string.hpp>
+ #ifndef SERIAL
+ #include <boost/mpi.hpp>
+-#include "mpi.h"
+ #endif
+ #include <boost/filesystem.hpp>
+ #include "fiedler.h"
+@@ -1862,7 +1861,7 @@
+     }
+ #ifndef SERIAL
+     //wait for all procs to zero out the memory
+-    MPI::COMM_WORLD.Barrier();
++    world.barrier();
+ #endif
+     v1.set_data() = static_cast<double*>(region.get_address()) + (oneIntegralMem+twoIntegralMem)*integralIndex;
+     v2.set_data() = static_cast<double*>(region.get_address()) + oneIntegralMem + (oneIntegralMem+twoIntegralMem)*integralIndex;
+@@ -1930,16 +1929,16 @@
+   }
+
+ #ifndef SERIAL
+-  MPI::COMM_WORLD.Barrier();
++  world.barrier();
+   long intdim = oneIntegralMem+twoIntegralMem;
+   long  maxint = 26843540; //mpi cannot transfer more than these number of doubles
+   long maxIter = intdim/maxint; 
+   for (int i=0; i<maxIter; i++) {
+-    MPI::COMM_WORLD.Bcast(v1.set_data()+i*maxint, maxint, MPI_DOUBLE, 0);
+-    MPI::COMM_WORLD.Barrier();
++    mpi::broadcast(world, v1.set_data()+i*maxint, maxint, 0);
++    world.barrier();
+   }
+-  MPI::COMM_WORLD.Bcast(v1.set_data()+(maxIter)*maxint, oneIntegralMem+twoIntegralMem - maxIter*maxint, MPI_DOUBLE, 0);
+-  MPI::COMM_WORLD.Barrier();
++  mpi::broadcast(world, v1.set_data()+(maxIter)*maxint, oneIntegralMem+twoIntegralMem - maxIter*maxint, 0);
++  world.barrier();
+
+ #endif
+ }
+@@ -2197,7 +2196,7 @@
+   }
+ #ifndef SERIAL
+   //wait for all procs to zero out the memory
+-  MPI::COMM_WORLD.Barrier();
++  world.barrier();
+ #endif
+   v1.set_data() = static_cast<double*>(region.get_address()) + intdim*integralIndex;
+   vcc.set_data() = static_cast<double*>(region.get_address()) + oneIntegralMem + intdim*integralIndex;
+@@ -2302,15 +2301,15 @@
+     dumpFile.close();
+   }
+ #ifndef SERIAL
+-  MPI::COMM_WORLD.Barrier();
++  world.barrier();
+   long maxint = 26843540; //mpi cannot transfer more than these number of doubles
+   long maxIter = intdim/maxint; 
+   for (int i=0; i<maxIter; i++) {
+-    MPI::COMM_WORLD.Bcast(v1.set_data()+i*maxint, maxint, MPI_DOUBLE, 0);
+-    MPI::COMM_WORLD.Barrier();
++    mpi::broadcast(world, v1.set_data()+i*maxint, maxint, 0);
++    world.barrier();
+   }
+-  MPI::COMM_WORLD.Bcast(v1.set_data()+(maxIter)*maxint, intdim - maxIter*maxint, MPI_DOUBLE, 0);
+-  MPI::COMM_WORLD.Barrier();
++  mpi::broadcast(world, v1.set_data()+(maxIter)*maxint, intdim - maxIter*maxint, 0);
++  world.barrier();
+
+ #endif
+ }
+@@ -2577,7 +2576,7 @@
+     region = boost::interprocess::mapped_region{segment, boost::interprocess::read_write};
+     memset(region.get_address(), 0., (oneIntegralMem+twoIntegralMem+PerturboneIntegralMem)*m_num_Integrals*sizeof(double));
+     //wait for all procs to zero out the memory
+-    MPI::COMM_WORLD.Barrier();
++    world.barrier();
+     v1.set_data() = static_cast<double*>(region.get_address());
+     v2.set_data() = static_cast<double*>(region.get_address()) + oneIntegralMem;
+     vpt1.set_data() = static_cast<double*>(region.get_address()) + oneIntegralMem + twoIntegralMem;
+@@ -2692,16 +2691,16 @@
+   dumpFile.close();  
+   }
+ #ifndef SERIAL
+-  MPI::COMM_WORLD.Barrier();
++  world.barrier();
+   long intdim = oneIntegralMem+twoIntegralMem+PerturboneIntegralMem;
+   long  maxint = 26843540; //mpi cannot transfer more than these number of doubles
+   long maxIter = intdim/maxint; 
+   for (int i=0; i<maxIter; i++) {
+-    MPI::COMM_WORLD.Bcast(v1.set_data()+i*maxint, maxint, MPI_DOUBLE, 0);
+-    MPI::COMM_WORLD.Barrier();
++    mpi::broadcast(world, v1.set_data()+i*maxint, maxint, 0);
++    world.barrier();
+   }
+-  MPI::COMM_WORLD.Bcast(v1.set_data()+(maxIter)*maxint, oneIntegralMem+twoIntegralMem+PerturboneIntegralMem- maxIter*maxint, MPI_DOUBLE, 0);
+-  MPI::COMM_WORLD.Barrier();
++  mpi::broadcast(world, v1.set_data()+(maxIter)*maxint, oneIntegralMem+twoIntegralMem+PerturboneIntegralMem- maxIter*maxint, 0);
++  world.barrier();
+
+ #endif
+ }
diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3_use-eb-environment.patch b/easybuild/easyconfigs/b/Block/Block-1.5.3_use-eb-environment.patch
@@ -0,0 +1,71 @@
+Use build environment defined by EasyBuild
+author: Nicholas Cheng (@nicholascheng94)
+author: Alex Domingo (Vrije Universiteit Brussel)
+--- Makefile.orig	2023-01-06 12:46:33.569558000 +0100
++++ Makefile	2023-01-06 15:47:17.535047461 +0100
+@@ -8,16 +8,16 @@
+ # change to icpc for Intel
+ #CXX = clang++
+ #MPICXX = mpiicpc
+-CXX = g++
+-MPICXX = mpic++
+-export CXX
+-export MPICXX
++#CXX = g++
++#MPICXX = mpic++
++#export CXX
++#export MPICXX
+
+ # BOOST include directory
+ #BOOSTDIR=/software/StackBlock/boost_1_58_0
+ #BOOSTINCLUDE = ${BOOSTDIR}/include
+-BOOSTDIR=/usr/lib
+-BOOSTINCLUDE =/usr/include
++BOOSTDIR = $(EBROOTBOOST)
++BOOSTINCLUDE = ${BOOSTDIR}/include
+
+ # set to yes if using BOOST version >= 1.56.0
+ USE_BOOST56 = yes
+@@ -35,7 +35,7 @@
+
+ #LAPACKBLAS = -lblas -llapack
+ #LAPACKBLAS =    /usr/lib/liblapack.dylib /usr/lib/libblas.dylib
+-LAPACKBLAS = 
++LAPACKBLAS = ${LIBBLAS}
+
+ # set if we will use MPI or OpenMP
+ USE_MPI = no
+@@ -108,12 +108,12 @@
+ 	MOLCAS_BLOCK= -DMOLCAS -fPIC
+ endif
+
+-FLAGS =  -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \
++FLAGS =  $(CPPFLAGS) -I${MKLFLAGS} -I$(INCLUDE1) -I$(INCLUDE2) -I$(NEWMATINCLUDE) -I$(BOOSTINCLUDE) -I$(MOLPROINCLUDE) \
+          -I$(HOME)/modules/generate_blocks/ -I$(HOME)/modules/onepdm -I$(HOME)/modules/twopdm/ \
+          -I$(HOME)/modules/npdm -I$(HOME)/modules/two_index_ops -I$(HOME)/modules/three_index_ops -I$(HOME)/modules/four_index_ops -std=c++0x \
+ 	 -I$(HOME)/modules/ResponseTheory -I$(HOME)/modules/nevpt2 -I$(HOME)/molcas -I$(HOME)/modules/mps_nevpt
+
+-LIBS +=  -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS) $(MALLOC)
++LIBS := $(LDFLAGS) -L$(NEWMATLIB) -lnewmat $(BOOSTLIB) $(LAPACKBLAS) $(MALLOC) $(LIBS) -lrt
+ MPI_OPT = -DSERIAL
+
+
+@@ -127,7 +127,7 @@
+ 	#endif
+    endif
+ # Intel compiler
+-  OPT = -DNDEBUG -O2 -g -funroll-loops #-ipo
++  OPT = -DNDEBUG $(OPTFLAGS) -g -funroll-loops
+ #  OPT = -g
+ #  # Useful option to define a newer g++ binary if the default g++ is too old
+ #  OPT += -gxx-name=g++-4.7
+--- newmat10/makefile.orig	2023-01-06 15:20:52.879226000 +0100
++++ newmat10/makefile	2023-01-06 15:20:30.392463000 +0100
+@@ -1,6 +1,6 @@
+ #CXX = g++
+ $(info $(CXX))
+-CXXFLAGS = -fPIC -O2 -Wall
++#CXXFLAGS = -fPIC -O2 -Wall
+
+ DIFF = ./sdiff
+ PRE = ./