WIP: NWChem with patch and prerequisite GlobalArrays for Flexiblas.

easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.8.2-iofbf-2023a.eb

@@ -0,0 +1,29 @@
+easyblock = 'ConfigureMake'
+
+name = 'GlobalArrays'
+version = '5.8.2'
+
+homepage = 'https://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'iofbf', 'version': '2023a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/%(name)s/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+checksums = ['51599e4abfe36f05cecfaffa33be19efbe9e9fa42d035fd3f866469b663c22a2']
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-lflexiblas64_intel"'
+configopts += ' --with-scalapack="-lscalapack64"'
+
+# 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/n/NWChem/NWChem-7.0.2_fix_gnumakefile.patch

@@ -0,0 +1,25 @@
+# Author: @maxim-masterov (SURF)
+# Fixes quotes in the makefile to ensure correct variable substitution in the source code.
+diff -Nru nwchem-7.0.2.orig/src/GNUmakefile nwchem-7.0.2/src/GNUmakefile
+--- nwchem-7.0.2.orig/src/GNUmakefile	2021-08-30 13:39:57.168736415 +0200
++++ nwchem-7.0.2/src/GNUmakefile	2021-09-01 12:41:02.105915193 +0200
+@@ -5,13 +5,13 @@
+
+   SUBDIRS =  $(NWSUBDIRS)
+
+-  LIB_DEFINES =  -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" \
+-                 -DCOMPILATION_DIR="'$(TOPDIR)'" \
+-                 -DNWCHEM_BRANCH="'$(CODE_BRANCH)'"
++  LIB_DEFINES =  -DCOMPILATION_DATE=\"`date +%a_%b_%d_%H:%M:%S_%Y`\" \
++                 -DCOMPILATION_DIR=\"$(TOPDIR)\" \
++                 -DNWCHEM_BRANCH=\"$(CODE_BRANCH)\"
+ ifeq ($(XLFMAC),y)
+-  FOPTIONS +=  -WF,-DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" \
+-                 -WF,-DCOMPILATION_DIR="'$(TOPDIR)'" \
+-                 -WF,-DNWCHEM_BRANCH="'$(CODE_BRANCH)'"
++  FOPTIONS +=  -WF,-DCOMPILATION_DATE=\"`date +%a_%b_%d_%H:%M:%S_%Y`\" \
++                 -WF,-DCOMPILATION_DIR=\"$(TOPDIR)\" \
++                 -WF,-DNWCHEM_BRANCH=\"$(CODE_BRANCH)\"
+   LIB_DEFINES= 
+   DEFINES= 
+ endif

easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-PR-1042.patch

@@ -0,0 +1,79 @@
+diff --git a/src/basis/basis.F b/src/basis/basis.F
+index c599014261..4915831234 100644
+--- a/src/basis/basis.F
++++ b/src/basis/basis.F
+@@ -4483,6 +4483,8 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
+       character*16 b_elem     ! basis set tag -> element name
+       integer b_atn           ! basis set tag -> atomic number
+       logical debug           ! true for extra output
++      logical bas_cmplcase
++      external bas_cmplcase
+ c
+       integer na2z
+       parameter (na2z = 26)
+@@ -4511,10 +4513,10 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
+ c
+ c... first match full geometry tag to full basis tag list 
+ c          did the user specifically assign a tag ?
+-
++c     lowercase tags
+       nbtgs = infbs_head(HEAD_NTAGS,basis)
+       do i = 1, nbtgs
+-        if (gstring.eq.bs_tags(i,basis)) then
++        if (bas_cmplcase(gstring,bs_tags(i,basis))) then
+           bas_match_tags = .true.
+           btag = i
+           bsmatch = bs_tags(i,basis)
+@@ -4564,7 +4566,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
+       lgstring = inp_strlen(gstring)
+       if (lgstring_old.gt.lgstring) then
+         do i = 1, nbtgs
+-          if (gstring.eq.bs_tags(i,basis)) then
++          if (bas_cmplcase(gstring,bs_tags(i,basis))) then
+             bas_match_tags = .true.
+             btag = i
+             bsmatch = bs_tags(i,basis)
+@@ -4597,6 +4599,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
+             call errquit('bas_match_tags: fatal error ',911, BASIS_ERR)
+           endif
+         endif
++#if 0
+         if (g_elem.eq.b_elem) then
+           bas_match_tags = .true.
+           btag = i
+@@ -4608,6 +4611,7 @@ logical function bas_match_tags(tag_from_geom,basisin,btag)
+           bsmatch = bs_tags(i,basis)
+           goto 00009
+         endif
++#endif
+       enddo
+       if (debug)
+      &    write(luout,*)'bas_match_tags:debug: no match for tag <',
+@@ -5757,4 +5761,27 @@ logical function bas_do_tags_match(tag_one,tag_two)
+ 10000 format('bas_do_tags_match:debug: tag ',a16,
+      &    ' matched this tag ',a16)
+       end
++      logical function bas_cmplcase(a,b)
++      implicit none
++      character*(*) a,b
++#include "inp.fh"
++      character*256 a_lcase,b_lcase
++      integer ipos
++c     check for oniom sub string
++      if(inp_contains(.false.,'oniom',a,ipos)) then
++         a_lcase=a(1:ipos-1)
++      else
++         a_lcase=a
++      endif
++      call inp_lcase(a_lcase)
++c do not lowercase bqs
++      if (a_lcase(1:2).eq.'bq') a_lcase=a
++      b_lcase=b
++      call inp_lcase(b_lcase)
++      if (b_lcase(1:2).eq.'bq') b_lcase=b
++      bas_cmplcase=
++     A     a_lcase(1:inp_strlen(a)).eq.
++     B     b_lcase(1:inp_strlen(b))
++      return
++      end
+ C> @}

easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-iofbf-2023a.eb

@@ -0,0 +1,53 @@
+name = 'NWChem'
+version = '7.2.3'
+
+homepage = 'https://nwchemgit.github.io/'
+description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
+ their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
+ parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+ NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
+ combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
+ and relativity."""
+
+toolchain = {'name': 'iofbf', 'version': '2023a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/archive/refs/tags/',
+               'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/']
+sources = ['v%(version)s-release.tar.gz',
+           {'filename': 'dftd3.tgz',
+            'extract_cmd': 'cp -f %s %(builddir)s/nwchem-%(version)s-release/src/nwpw/nwpwlib/nwpwxc' }]
+patches = [
+    'NWChem-7.0.2_fix_gnumakefile.patch',
+    'NWChem-7.2.3-PR-1042.patch'
+]
+checksums = [
+    {'v7.2.3-release.tar.gz': 'fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f'},
+    {'dftd3.tgz': 'd97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59'},
+    {'NWChem-7.0.2_fix_gnumakefile.patch': '89c634a652d4c8c358f8388ac01ee441659e3c0256c39b6494e2885c91f9aca4'},
+    {'NWChem-7.2.3-PR-1042.patch': '5d69fd67976a5a3a6a0d14a444812605141d0c2bf65e4af97ace44f541b8bd9d'},
+]
+
+dependencies = [
+    ('GlobalArrays', '5.8.2'),
+    ('Python', '3.11.5'),
+]
+
+preconfigopts  = 'export EXTRA_LIBS=-lutil && '
+
+buildopts = 'BLASOPT=-lflexiblas64_intel LAPACK_LIB=-lflexiblas64_intel SCALAPACK=-lscalapack64 '
+buildopts += 'EXTERNAL_GA_PATH=$EBROOTGLOBALARRAYS '
+buildopts += 'COPTIMIZE="$CFLAGS" FOPTIMIZE="$FFLAGS" '
+buildopts += 'USE_SCALAPACK_I8=y BLAS_SIZE=8 LAPACK_SIZE=8 SCALAPACK_SIZE=8 FC="$F77" #'
+
+modules = 'all python'
+
+modloadmsg = """
+  ------------------------------------------------------------------------------
+  This module includes a patch for the issue 475 reported at:
+  https://githubhot.com/repo/nwchemgit/nwchem/issues/475
+  Discrepancy between code and docs: D3 and D3(BJ) correction with B2PLYP #475 
+  ------------------------------------------------------------------------------
+"""
+
+moduleclass = 'chem'