committing missing build_colib.sh file

src/nwc_columbus/sifs/build_colib.sh

@@ -0,0 +1,100 @@
+#!/usr/bin/env bash
+TGZ=columbus-master.tar.gz
+[ -f "$TGZ" ] && gunzip -t "$TGZ" > /dev/null && USE_TGZ=1
+USE_TGZ=0
+if [[ "$USE_TGZ" == 1 ]]; then
+    echo "using existing"  "$TGZ"
+else
+rm -rf columbu* *.F sifs.patched
+tries=0 ; until [ "$tries" -ge 10 ] ; do \
+curl > "$TGZ" https://gitlab.com/api/v4/projects/36816383/repository/archive?path=Columbus/source/colib \
+&& curl > izero.F https://gitlab.com/columbus-program-system/columbus/-/raw/master/Columbus/source/gcfci/colib/linear_algebra/izero.F?inline=false\
+&& curl > blaswrapper.f https://gitlab.com/columbus-program-system/columbus/-/raw/master/Columbus/source/blaswrapper/blaswrapper.f?inline=false\
+	    && break ;\
+					 tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 2 ;  done
+fi
+[ -f "$TGZ" ] && gunzip -t "$TGZ" > /dev/null && USE_TGZ=1
+if [[ "$USE_TGZ" != 1 ]]; then
+    echo "download failed"
+    echo 
+    echo "if internet connectivity is missing"
+    echo "set NO_SIFS=1"
+    echo 
+    exit 1
+fi
+tar xzf "$TGZ"
+#mv $(find columbus-master*sifs -name "*F") .
+#rm -rf columbus-master*sifs
+mv $(find columbus-master*colib -name "colib*.f") .
+mv $(find columbus-master*colib -wholename "*/colib/sif_data.h") .
+#mv columbus-master*colib/sif_data.h .
+rm -rf columbus-master*colib
+rm -rf newsif
+if [[ -f "sifs.patched" ]]; then
+    echo 'source already patched'
+else
+rm -f ibummr.patch
+cat > ibummr.patch <<EOF
+--- colib7.f.org	2022-12-01 11:34:21.510551238 -0800
++++ colib7.f	2022-12-01 11:32:28.997830864 -0800
+@@ -205,7 +205,7 @@
+ c
+ c     # initialization...
+ c
+-      entry ibummr( iunit )
++c      entry ibummr( iunit )
+ c
+ c     # save the listing unit for use later.
+ c
+EOF
+patch -p0 -s -N < ibummr.patch
+rm -f ibummr.patch
+rm -f siftdy.patch
+cat > siftdy.patch << EOF
+--- colib8.f.org
++++ colib8.f
+@@ -3160,8 +3160,8 @@ c
+ c
+ *@ifdef f90 .and. unix
+ c     # f90 code with hostnm()
+-      integer  hostnm
+-      external hostnm
++!      integer  hostnm
++!      external hostnm
+       integer :: time(8), ierr
+       intrinsic date_and_time, len
+       character(len=3), parameter :: month(12) = (/
+@@ -3172,11 +3172,11 @@ c     # use the 2-digit year to make more space for the hostname.
+       character(len=*), parameter :: cfmt=
+      & "(2(i2.2,':'),i2.2,'.',i3.3,i3.2,'-',a3,'-',i2.2)"
+ c
+-      ierr = hostnm( chrtdy(1:17) )
+-      if ( ierr .ne. 0 ) then
++!      ierr = hostnm( chrtdy(1:17) )
++!      if ( ierr .ne. 0 ) then
+ c        # pack the error code into chrtdy(:)
+-         write( chrtdy(1:17),'(a9,i8.8)' ) 'hostnm()=', ierr
+-      endif
++!         write( chrtdy(1:17),'(a9,i8.8)' ) 'hostnm()=', ierr
++!      endif
+       chrtdy(18:18) = ' '
+       call date_and_time( values=time )
+       write( chrtdy(19:40), fmt=cfmt)
+EOF
+patch -p0 -s -N < siftdy.patch
+rm -f siftdy.patch
+echo yes > sifs.patched
+fi
+
+# dcopy is cursed, won't work with COLUMBUS
+sed -i -e 's/dcopy_wr/cdcopy/g' ./colib8.f
+
+# SO effective density matrix has btype 35.  Needed until this change is made in COLUMBUS
+sed -i -e 's/btypmx=34/btypmx=40/g' ./colib8.f
+sed -i -e 's/btypmx=35/btypmx=40/g' ./colib8.f
+
+#These already exist in NWchem; need to rename to avoid double definition
+sed -i -e 's/subroutine\ mxma/subroutine\ mxma_x/g' ./colib1.f
+sed -i -e 's/function\ fstrlen/function\ fstrlen_x/g' ./colib7.f
+sed -i -e 's/subroutine\ timer/subroutine\ timer_x/g' ./colib3.f
+sed -i -e 's/subroutine\ \ icopy(/function\ icopy_x(/g' ./blaswrapper.f