{chem,lib}[intel/2018b] GlobalArrays v5.7, OpenMolcas v18.09

easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.7-intel-2018b.eb

@@ -0,0 +1,40 @@
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+
+easyblock = 'ConfigureMake'
+name = 'GlobalArrays'
+version = '5.7'
+
+homepage = 'http://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'intel', 'version': '2018b'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/GlobalArrays/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+
+# patch for bugs on v5.7 causing errors on NWChem
+patches = [
+    'GlobalArrays-v5.7_ga_diag_std.patch',             # fix bug ga_diag_std https://github.com/GlobalArrays/ga/pull/101
+    'GlobalArrays-v5.7-intel-2018b-MKL_issue.patch',   # fix MKL issue https://github.com/GlobalArrays/ga/pull/122
+]
+
+checksums = [
+    '3ed1ab47adfda7bceb7beca12fc05a2e1631732f0e55bbaf9036dad4e3da4774',
+    '8049543e6442e13acb54cb4afd9a6ad78102864b2ef138ad9f4b1a45bd0666bb',  # GlobalArrays-v5.7_ga_diag_std.patch
+    'e5b9fff47d471b3552b167b82153f8f1fd6406c52e39a11b693cb9c4bf12645e',  # GlobalArrays-v5.7-intel-2018b-MKL_issue.patch
+]
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
+configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"'
+
+# select armci network as (Comex) MPI-1 two-sided
+configopts += ' --with-mpi-ts'
+
+sanity_check_paths = {
+    'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libcomex.a', 'lib/libga.a'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-v5.7-intel-2018b-MKL_issue.patch

@@ -0,0 +1,44 @@
+# fix for MKL error "PDSTEDC parameter number 10 had an illegal value"
+# (github.com/GlobalArrays/ga/pull/122)
+diff --git a/global/src/scalapack.F b/global/src/scalapack.F
+index 74ef1a9..cd80884 100644
+--- a/global/src/scalapack.F
++++ b/global/src/scalapack.F
+@@ -3030,6 +3030,7 @@ c
+       integer alen, blen
+       integer block_dims_A(2),block_dims_B(2),blocks(2)
+       integer gridA(2), gridB(2)
++      double precision mywork
+       logical use_direct
+
+       external pdlamch,iceil,indxg2p
+@@ -3201,20 +3202,16 @@ c
+ c     
+ c     
+       liwork4=liwork
+-#if 0
+       lcwork4=-1
+-          call pdsyevd(jobz, uplo,
+-     1         n, dbl_mb(adrA), one4, one4, descA,
+-     1         eval, dbl_mb(adrB), one4, one4, 
+-     2         descB, dbl_mb(adrcwork), lcwork4,
+-     2         dum, liwork4, info)
+-          lcwork=dum
+-#else
+-
+-          lcwork = MAX( 1+6*N+2*NP*NQ, 
+-     =         3*N + MAX( NB*( NP+1 ), 3*NB ))+ 2*N
+-          lcwork=max(lcwork,16384)
+-#endif
++      call pdsyevd(jobz, uplo,
++     1     n, dbl_mb(adrA), one4, one4, descA,
++     1     eval, dbl_mb(adrB), one4, one4, 
++     2     descB, mywork, lcwork4,
++     2     int_mb(adriwork), liwork4, info)
++      lcwork = MAX( 1+6*N+2*NP*NQ, 
++     =     3*N + MAX( NB*( NP+1 ), 3*NB ))+ 2*N
++      lcwork=max(lcwork,16384)
++      lcwork=max(int(mywork),lcwork)
+
+ c     
+       if(lcwork.ne.0)

easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-v5.7_ga_diag_std.patch

@@ -0,0 +1,146 @@
+# fixes for ga_diag_std_seq 32-bit integer interface and for pgcc
+# object handling (github.com/GlobalArrays/ga/pull/101)
+diff --git a/global/src/ga_diag_seq.F b/global/src/ga_diag_seq.F
+index ee601729..d5653975 100644
+--- a/global/src/ga_diag_seq.F
++++ b/global/src/ga_diag_seq.F
+@@ -1,6 +1,11 @@
+ #if HAVE_CONFIG_H
+ #   include "config.fh"
+ #endif
++#if (BLAS_SIZE ==4)
++#define INTGR4 integer*4
++#else
++#define INTGR4 integer*8
++#endif
+ c
+ c This file has been converted to use LAPACK circa 2011
+ c instead of EISPACK circa 1983 by Jeff Hammond circa 2014.
+@@ -15,7 +20,7 @@ c
+       integer g_v               ! Global matrix to return evecs
+       double precision evals(*) ! Local array to return evals
+ c
+-      integer n, ierr
++      integer n
+ #if ENABLE_EISPACK
+       integer l_fv1, l_fv2, l_v
+       MA_ACCESS_INDEX_TYPE k_fv1, k_fv2, k_v
+@@ -27,6 +32,7 @@ c
+       integer l_a, l_s
+       MA_ACCESS_INDEX_TYPE k_a, k_s
+       integer dim1, dim2, type, me
++      INTGR4 n4,ierr
+       logical status
+ c
+ c
+@@ -47,6 +53,7 @@ c
+      $  call ga_error('ga_diag_seq: nonsquare matrix ',0)
+
+       n = dim1
++      n4 = n
+       me = ga_nodeid()
+       if (me .eq. 0) then
+ c
+@@ -87,7 +94,7 @@ c
+          call rsg(n, n, dbl_mb(k_a), dbl_mb(k_s), evals, 1,
+      $        dbl_mb(k_v), dbl_mb(k_fv1), dbl_mb(k_fv2), ierr)
+ #else
+-         call dsygv(1,'V','U',n,dbl_mb(k_a),n,dbl_mb(k_s),n,
++         call dsygv(1,'V','U',n4,dbl_mb(k_a),n,dbl_mb(k_s),n4,
+      $              evals,dbl_mb(k_wrk),n2, ierr)
+          if (ierr.ne.0)
+      $       call ga_error('ga_diag_seq: dsygv failed',ierr)
+@@ -139,7 +146,7 @@ c
+       integer g_v               ! Global matrix to return evecs
+       double precision evals(*) ! Local array to return evals
+ c
+-      integer n, ierr
++      integer n
+ #if ENABLE_EISPACK
+       integer l_fv1, l_fv2, l_v
+       MA_ACCESS_INDEX_TYPE k_fv1, k_fv2, k_v
+@@ -151,6 +158,7 @@ c
+       integer l_a
+       MA_ACCESS_INDEX_TYPE k_a
+       integer dim1, dim2, type, me
++      INTGR4 n4,n2_i4,ierr
+       logical status
+ c
+ c
+@@ -170,6 +178,7 @@ c
+      $  call ga_error('ga_diag_std_seq: nonsquare matrix ',0)
+
+       n = dim1
++      n4 = n
+       me = ga_nodeid()
+       if (me .eq. 0) then
+ c
+@@ -187,6 +196,7 @@ c
+ #else
+ c LAPACK fails for n=1 without this
+          n2 = max(n*n,3*n-1)
++         n2_i4=n2
+          status=status.and.ma_push_get(MT_DBL, n2,
+      $        'diag_std_seq:wrk', l_wrk, k_wrk)
+ #endif
+@@ -205,8 +215,8 @@ c
+          call rs(n, n, dbl_mb(k_a),  evals, 1,
+      $        dbl_mb(k_v), dbl_mb(k_fv1), dbl_mb(k_fv2), ierr)
+ #else
+-         call dsyev('V',  'L',  n, dbl_mb(k_a), n,   
+-     $              evals, dbl_mb(k_wrk), n2,  ierr)
++         call dsyev('V',  'L',  n4, dbl_mb(k_a), n4,
++     $              evals, dbl_mb(k_wrk), n2_i4,  ierr)
+          if (ierr.ne.0)
+      $       call ga_error('ga_diag_std_seq: dsyev failed',ierr)
+ c We used to copy to preserve code symmetry with EISPACK
+diff --git a/m4/ga_f2c_string.m4 b/m4/ga_f2c_string.m4
+index 51914c37..addde81f 100644
+--- a/m4/ga_f2c_string.m4
++++ b/m4/ga_f2c_string.m4
+@@ -13,9 +13,9 @@ AC_COMPILE_IFELSE(
+       first_name = "John"
+       last_name = "Doe"
+       call csub(first_name, last_name)
+-      end]], [
++      end]], [mv conftest.$ac_objext cfortran_test.$ac_objext
+     ga_save_LIBS=$LIBS
+-    LIBS="conftest.$ac_objext $LIBS $[]_AC_LANG_PREFIX[]LIBS"
++    LIBS="cfortran_test.$ac_objext $LIBS $[]_AC_LANG_PREFIX[]LIBS"
+     AC_LANG_PUSH([C])
+     AC_RUN_IFELSE([AC_LANG_SOURCE(
+ [[#include <stdio.h>
+@@ -62,7 +62,7 @@ int main(int argc, char **argv)
+     LIBS=$ga_save_LIBS],
+     [m4_default([$3], :)])
+ AC_LANG_POP([Fortran 77])
+-rm -rf conftest*
++rm -rf conftest* cfortran_test.$ac_objext
+ ])dnl
+
+
+diff --git a/m4/ga_f77_check_sizeof.m4 b/m4/ga_f77_check_sizeof.m4
+index 6a773d12..3ee3897f 100644
+--- a/m4/ga_f77_check_sizeof.m4
++++ b/m4/ga_f77_check_sizeof.m4
+@@ -10,9 +10,9 @@ AC_COMPILE_IFELSE([AC_LANG_SOURCE(
+       external size
+       $1 x(2)
+       call size(x(1),x(2))
+-      end]])], [
++      end]])], [mv conftest.$ac_objext cfortran_test.$ac_objext
+     ga_save_LIBS=$LIBS
+-    LIBS="conftest.$ac_objext $LIBS $[]_AC_LANG_PREFIX[]LIBS"
++    LIBS="cfortran_test.$ac_objext $LIBS $[]_AC_LANG_PREFIX[]LIBS"
+     AC_LANG_PUSH([C])
+     AC_RUN_IFELSE([AC_LANG_SOURCE(
+ [[#include <stdio.h>
+@@ -44,7 +44,7 @@ int main(int argc, char **argv)
+ }
+ ]])], [AS_TR_SH([$2])=`cat conftestval`])
+     LIBS=$ga_save_LIBS
+-    rm -f conftest*
++    rm -f conftest* cfortran_test*
+     AC_LANG_POP([C])])
+ AC_LANG_POP([Fortran 77])
+ ]) # GA_F77_COMPUTE_SIZEOF

easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-18.09-intel-2018b-Python-3.6.6.eb

@@ -0,0 +1,57 @@
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+
+easyblock = 'CMakeMake'
+name = 'OpenMolcas'
+version = '18.09'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package"
+
+toolchain = {'name': 'intel', 'version': '2018b'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["OpenMolcas-v%(version)s.tar.gz"]
+
+# This patch avoids a forced extra copy of 'pymolcas' script
+# in a local folder of the user doing the build
+# The 'make install' process will already install it in
+# %(installdir)s/sbin/
+patches = ["OpenMolcas-pymolcas_only_in_ebprefix.patch"]
+
+checksums = ['b4f310fb65205c865ccc6373ce9c3833a586f8ff63a71a624cf793559c9b39cf',
+             '56165ab4a752ef7cdbe3340c8c922fca04510e8ee2e4024ea654e6bcd83198f8']
+
+dependencies = [
+    ('GlobalArrays', '5.7'),
+    ('HDF5', '1.10.2'),
+    ('Python', '3.6.6'),
+]
+
+builddependencies = [('CMake', '3.12.1')]
+
+separate_build_dir = True
+
+preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
+configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON'
+
+modextravars = {
+    'MOLCAS': '%(installdir)s',
+    'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
+    'MOLCAS_SOURCE': '%(installdir)s',
+}
+
+sanity_check_paths = {
+    'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
+              'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
+              'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
+              'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
+              'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
+              'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
+              'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
+              'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/pymolcas', 'sbin/help_basis'],
+    'dirs': ['data/', 'basis_library/'],
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch

@@ -0,0 +1,26 @@
+# Avoid a forced copy of the 'pymolcas' script in a local path
+# of the user doing the build
+# 'make install' will install it using the proper prefix
+# by A. Lozano (ULiege)
+--- a/sbin/install_pymolcas.sh	2018-09-02 09:35:13.000000000 +0200
++++ b/sbin/install_pymolcas.sh 	2019-03-11 16:53:29.224546598 +0100
+@@ -116,8 +116,8 @@
+   echo "Is this OK? [Y/n] (will assume \"Yes\" in 25 seconds)"
+   while true ; do
+     if [ "$INTERACTIVE" = "0" ] ; then
+-      echo "Running in non-interactive mode, assuming \"Yes\""
+-      answer="Yes"
++      echo "Running in non-interactive mode, assuming \"No\""
++      answer="No"
+     else
+       read_timeout answer
+     fi
+@@ -143,7 +143,7 @@
+         echo ""
+         echo "*** You have to put pymolcas in any directory in your PATH"
+         if [ "$INTERACTIVE" = "0" ] ; then
+-          exit 3
++          exit 0
+         fi
+         break ;;
+       * ) echo "Please answer yes or no"