Merge pull request #19493 from laraPPr/20240104155546_new_pr_Boost.MP…

…I1830 {devel,phys}[foss/2022b,gompi/2022b] Boost.MPI v1.81.0, Block v1.5.3-20200525
easybuilders · Jan 10, 2024 · c01811a · c01811a
2 parents c4ee904 + a2eb9d3
commit c01811a
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diff --git a/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022b.eb b/easybuild/easyconfigs/b/Block/Block-1.5.3-20200525-foss-2022b.eb
@@ -0,0 +1,56 @@
+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': '2022b'}
+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',
+    'Block-1.5.3_resolve_deprecated_Bind_placeholder.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'},
+    {'Block-1.5.3_resolve_deprecated_Bind_placeholder.patch':
+     '51d692f294e800e0a9e027ef35bf761612ecb9efe77ddb378ec973b55e39a1e8'},
+]
+
+dependencies = [
+    ('Boost.MPI', '1.81.0'),
+]
+
+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_resolve_deprecated_Bind_placeholder.patch b/easybuild/easyconfigs/b/Block/Block-1.5.3_resolve_deprecated_Bind_placeholder.patch
@@ -0,0 +1,151 @@
+resolve Error: "pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use <boost/bind/bind.hpp> + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior."
+define BOOST_BIND_GLOBAL_PLACEHOLDERS
+replace #include <boost/bind.hpp> with #include <boost/bind/bind.hpp>,
+replace copy_option::overwrite_if_exists with copy_options::overwrite_existing
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/genetic/GAOptimize.C StackBlock-f95317b08043b7c531289576d59ad74a6d920741/genetic/GAOptimize.C
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/genetic/GAOptimize.C	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/genetic/GAOptimize.C	2024-01-04 15:22:29.874336000 +0100
+@@ -9,7 +9,7 @@
+ using namespace std;
+
+ #include <boost/function.hpp>
+-#include <boost/bind.hpp>
++#include <boost/bind/bind.hpp>
+
+ #ifndef SERIAL
+ #include <boost/mpi.hpp>
+@@ -18,6 +18,7 @@
+
+ #include <newmat.h>
+ #include <newmatutils.h>
++#include <functional>
+
+ namespace genetic
+ {
+@@ -58,7 +59,7 @@
+   mpi::broadcast(world, ksum, 0);
+ #endif
+
+-  Cell::Evaluate = boost::bind(genetic::Evaluate, 1.0/ksum, gainput.exponent, _1, K);
++  Cell::Evaluate = boost::bind(genetic::Evaluate, 1.0/ksum, gainput.exponent, std::placeholders::_1, K);
+   Cell best;
+ #ifndef SERIAL
+   int ntask = 1 + gainput.max_community / world.size();
+@@ -125,7 +126,7 @@
+   mpi::broadcast(world, ksum, 0);
+ #endif
+
+-  Cell::Evaluate = boost::bind(genetic::Evaluate, 1.0/ksum, gainput.exponent, _1, K);
++  Cell::Evaluate = boost::bind(genetic::Evaluate, 1.0/ksum, gainput.exponent, std::placeholders::_1, K);
+   Cell best;
+ #ifndef SERIAL
+   int ntask = 1 + gainput.max_community / world.size();
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/genetic/GAOptimize.h StackBlock-f95317b08043b7c531289576d59ad74a6d920741/genetic/GAOptimize.h
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/genetic/GAOptimize.h	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/genetic/GAOptimize.h	2024-01-04 15:11:37.071030036 +0100
+@@ -1,6 +1,8 @@
+ #ifndef GA_OPTIMIZE_H
+ #define GA_OPTIMIZE_H
+
++#define BOOST_BIND_GLOBAL_PLACEHOLDERS
++
+ #include <fstream>
+ #include "Cell.h"
+
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/modules/npdm/npdm_permutations.C StackBlock-f95317b08043b7c531289576d59ad74a6d920741/modules/npdm/npdm_permutations.C
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/modules/npdm/npdm_permutations.C	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/modules/npdm/npdm_permutations.C	2024-01-04 15:32:31.035358000 +0100
+@@ -13,6 +13,8 @@
+ #include "Stackspinblock.h"
+ #include "pario.h"
+
++#include <set>
++
+ namespace SpinAdapted{
+
+ //===========================================================================================================================================================
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/StackMatrix.h StackBlock-f95317b08043b7c531289576d59ad74a6d920741/StackMatrix.h
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/StackMatrix.h	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/StackMatrix.h	2024-01-04 13:51:30.872835728 +0100
+@@ -1,6 +1,8 @@
+ #ifndef SPIN_STACKMATRIX_HEADER
+ #define SPIN_STACKMATRIX_HEADER
+
++#define BOOST_BIND_GLOBAL_PLACEHOLDERS
++
+ #include <boost/serialization/map.hpp>
+ #include <boost/serialization/shared_ptr.hpp>
+ #include <boost/serialization/vector.hpp>
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/StackOperators.h StackBlock-f95317b08043b7c531289576d59ad74a6d920741/StackOperators.h
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/StackOperators.h	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/StackOperators.h	2024-01-04 13:48:49.790156000 +0100
+@@ -3,7 +3,7 @@
+ #include "StackBaseOperator.h"
+ #include <boost/function.hpp>
+ #include <boost/functional.hpp>
+-#include <boost/bind.hpp>
++#include <boost/bind/bind.hpp>
+
+ typedef boost::function<void (std::vector<boost::shared_ptr<SpinAdapted::StackSparseMatrix> >)> FUNCTOR;
+ typedef boost::function<void (boost::shared_ptr<SpinAdapted::StackSparseMatrix>)> FUNCTOR2;
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackspinblock.C StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackspinblock.C
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackspinblock.C	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackspinblock.C	2024-01-04 13:30:04.524917000 +0100
+@@ -23,7 +23,7 @@
+ #include <boost/serialization/array.hpp>
+ #include <boost/function.hpp>
+ #include <boost/functional.hpp>
+-#include <boost/bind.hpp>
++#include <boost/bind/bind.hpp>
+ #include <boostutils.h>
+
+ #ifndef SERIAL
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackspinblock.h StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackspinblock.h
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackspinblock.h	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackspinblock.h	2024-01-04 13:41:28.043983000 +0100
+@@ -1,5 +1,6 @@
+ #ifndef STACKSPINBLOCK_HEADER
+ #define STACKSPINBLOCK_HEADER
++#define BOOST_BIND_GLOBAL_PLACEHOLDERS
+ #include <list>
+ #include <boost/serialization/map.hpp>
+ #include <boost/serialization/shared_ptr.hpp>
+diff -ru StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackwavefunction.C StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackwavefunction.C
+--- StackBlock-f95317b08043b7c531289576d59ad74a6d920741.orig/Stackwavefunction.C	2020-05-25 15:51:59.000000000 +0200
++++ StackBlock-f95317b08043b7c531289576d59ad74a6d920741/Stackwavefunction.C	2024-01-04 14:16:06.713200000 +0100
+@@ -224,7 +224,7 @@
+ 	  sprintf (fileout, "%s/%s", dmrginp.load_prefix().c_str() , outfile.c_str());
+ 	  boost::filesystem::path topath(fileout);
+
+-	  copy_file(frompath, topath,boost::filesystem::copy_option::overwrite_if_exists);
++	  copy_file(frompath, topath,boost::filesystem::copy_options::overwrite_existing);
+ 	}
+
+ 	string filename2 = itr->path().filename().string();
+@@ -242,7 +242,7 @@
+ 	  sprintf (fileout, "%s/%s", dmrginp.load_prefix().c_str() , outfile.c_str());
+ 	  boost::filesystem::path topath(fileout);
+
+-	  copy_file(frompath, topath,boost::filesystem::copy_option::overwrite_if_exists);
++	  copy_file(frompath, topath,boost::filesystem::copy_options::overwrite_existing);
+ 	}
+
+       }
+@@ -284,7 +284,7 @@
+ 	  sprintf (fileout, "%s/%s", dmrginp.load_prefix().c_str() , outfile.c_str());
+ 	  boost::filesystem::path topath(fileout);
+
+-	  copy_file(frompath, topath,boost::filesystem::copy_option::overwrite_if_exists);
++	  copy_file(frompath, topath,boost::filesystem::copy_options::overwrite_existing);
+ 	}
+
+ 	string filename2 = itr->path().filename().string();
+@@ -302,7 +302,7 @@
+ 	  sprintf (fileout, "%s/%s", dmrginp.load_prefix().c_str() , outfile.c_str());
+ 	  boost::filesystem::path topath(fileout);
+
+-	  copy_file(frompath, topath,boost::filesystem::copy_option::overwrite_if_exists);
++	  copy_file(frompath, topath,boost::filesystem::copy_options::overwrite_existing);
+ 	}
+
+       }
diff --git a/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.81.0-gompi-2022b.eb b/easybuild/easyconfigs/b/Boost.MPI/Boost.MPI-1.81.0-gompi-2022b.eb
@@ -0,0 +1,29 @@
+easyblock = 'EB_Boost'
+
+name = 'Boost.MPI'
+version = '1.81.0'
+
+homepage = 'https://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'gompi', 'version': '2022b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
+sources = ['boost_%s.tar.gz' % '_'.join(version.split('.'))]
+checksums = ['205666dea9f6a7cfed87c7a6dfbeb52a2c1b9de55712c9c1a87735d7181452b6']
+
+dependencies = [
+    ('bzip2', '1.0.8'),
+    ('zlib', '1.2.12'),
+    ('XZ', '5.2.7'),
+    ('zstd', '1.5.2'),
+    ('ICU', '72.1'),
+]
+
+configopts = '--without-libraries=python'
+
+boost_mpi = True
+tagged_layout = True
+
+moduleclass = 'devel'