updpkg: 2023R2

4 files changed, 47 insertions, 49 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 4afd2444b0f9..54eda763ceb1 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,6 +1,6 @@
 pkgbase = gamess
 	pkgdesc = The General Atomic and Molecular Electronic Structure System
-	pkgver = 2023R1
+	pkgver = 2023R2
 	pkgrel = 1
 	url = https://www.msg.chem.iastate.edu/gamess/gamess.html
 	install = gamess.install
@@ -12,14 +12,17 @@ pkgbase = gamess
 	depends = tcsh
 	depends = blas
 	depends = lapack
-	depends = python
 	depends = libxc
+	depends = python
 	depends = perl
 	source = local://gamess-current.tar.gz
 	source = comp.patch
 	source = make.patch
-	sha256sums = 8cb9699780de630bb6db43d7f6fc4cc5bdaab12327f1318c861b52579cfeb8a3
-	sha256sums = 9b213587448042e4a0db5da9993b2d3124e1c17bb969b98b35989c2c68c31f49
-	sha256sums = 59302a769de5d12821d76763f9fc03f5d90e06063492aaea57b00c2c134457ca
+	md5sums = 489a8516c5a597d152b38264f42db519
+	md5sums = 9b079fc23ac8d054e153bff6f77de68f
+	md5sums = a3c47d13c969a1a86c646673128ef187
+	sha256sums = 2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad
+	sha256sums = d666753d2916107fcddbc8d9a9518f56774e8865e3b9d8e858a93f9277f67e6f
+	sha256sums = 320015bbc221db06520aa842eac79f28c31b67ea434929659bffd70048ab32e5
 
 pkgname = gamess
diff --git a/PKGBUILD b/PKGBUILD
index 7defdf0f62aa..412fdbbc4533 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -3,39 +3,46 @@
 # Contributor: Gao xiang<hughgao01@gmail.com>
 
 pkgname=gamess
-pkgver=2023R1
+pkgver=2023R2
 pkgrel=1
 pkgdesc="The General Atomic and Molecular Electronic Structure System"
-arch=('x86_64')
+arch=(x86_64)
 url="https://www.msg.chem.iastate.edu/gamess/gamess.html"
-license=('custom')
-depends=('tcsh' 'blas' 'lapack' 'python' 'libxc' 'perl')
-makedepends=('python-jinja' 'gcc-fortran')
-checkdepends=('inetutils')
-install=$pkgname.install
+license=(custom)
+depends=(tcsh blas lapack libxc python perl)
+makedepends=(python-jinja gcc-fortran)
+checkdepends=(inetutils)
 
 # You have to get the package from the official website
 # and put into the current directory.
-source=("local://gamess-current.tar.gz"
-        "comp.patch"
-        "make.patch")
-sha256sums=('8cb9699780de630bb6db43d7f6fc4cc5bdaab12327f1318c861b52579cfeb8a3'
-            '9b213587448042e4a0db5da9993b2d3124e1c17bb969b98b35989c2c68c31f49'
-            '59302a769de5d12821d76763f9fc03f5d90e06063492aaea57b00c2c134457ca')
+source=(local://gamess-current.tar.gz
+        comp.patch
+        make.patch)
+md5sums=('489a8516c5a597d152b38264f42db519'
+         '9b079fc23ac8d054e153bff6f77de68f'
+         'a3c47d13c969a1a86c646673128ef187')
+sha256sums=('2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad'
+            'd666753d2916107fcddbc8d9a9518f56774e8865e3b9d8e858a93f9277f67e6f'
+            '320015bbc221db06520aa842eac79f28c31b67ea434929659bffd70048ab32e5')
+install=$pkgname.install
 
 prepare() {
   cd "$srcdir/$pkgname"
 
   # You may comment out two lines below to let GAMESS choose compiler options.
-  patch -p1 < "$srcdir/comp.patch"
-  echo "Compiler flags '-O2 -march=native -mno-fma' are enabled by default."
+  patch -p0 < "$srcdir/comp.patch"
+
+  # Fixing compddi
+  sed -i "s@set ARCH='-m64'@set ARCH='-march=native'@g" ddi/compddi
 
   # Shared LIBXC
-  sed -i 's@$GMS_PATH/3rd-party/lib/libxcf03.a $GMS_PATH/3rd-party/lib/libxc.a@-lxcf03 -lxc@g' lked
+  sed -i \
+    's@$GMS_PATH/3rd-party/lib/libxcf03.a $GMS_PATH/3rd-party/lib/libxc.a@-lxcf03 -lxc@g' \
+    lked
   patch -p0 < "$srcdir/make.patch"
 
   # Blas-agnostic
-  sed -i 's/-lopenblas/-lblas/g' lked
+  sed -i 's/-lopenblas/-lblas -llapack/g' lked
 
   # Fixing rungms
   sed -i 's@/install.info@./install.info@g' rungms
diff --git a/comp.patch b/comp.patch
index 019dd41a65ef..6a22bb699302 100644
--- a/comp.patch
+++ b/comp.patch
@@ -1,44 +1,32 @@
---- gamess/comp	2021-07-19 19:57:53.000000000 +0300
-+++ gamess/comp	2021-07-29 22:10:39.987850221 +0300
-@@ -1323,10 +1323,10 @@
+--- comp.orig	2023-10-03 09:37:23.000000000 +0300
++++ comp	2024-01-22 20:09:48.995914562 +0200
+@@ -2081,7 +2081,7 @@
           #
-          #         first, initialize OPT and EXTRAOPT
+          set OPT='-O2'
           #
--         set OPT='-O2'
-+         set OPT='-O3'
-          if ($MODULE == zheev)  set OPT='-O0'  # defensive compiling
- 
 -         set EXTRAOPT=" "
-+         set EXTRAOPT=" -march=native -mno-fma"
++         set EXTRAOPT=" -march=native -std=legacy"
+          #
           if (($MODULE_F:e == f90) || ($MODULE_F:e == F90)) then
              set EXTRAOPT="$EXTRAOPT -ffree-line-length-none"
-          endif
-@@ -2366,7 +2366,7 @@
-                if ($MODULE =~ ccsd3aacg* ) set EXTRAOPT="$EXTRAOPT -fno-var-tracking-assignments"
-                #           if ($MODULE =~ ccsd3aacg* ) set EXTRAOPT="$EXTRAOPT --param=max-vartrack-size=500000000"  #--for debugging
+@@ -2232,7 +2232,7 @@
+               #if ($MODULE =~ deaeom3* ) set EXTRAOPT="$EXTRAOPT --param=max-vartrack-size=500000000"  #--for debugging
+               #if ($MODULE =~ eomdip3a* ) set EXTRAOPT="$EXTRAOPT --param=max-vartrack-size=500000000"  #--for debugging
                 if ($MODULE == cimi ) set EXTRAOPT="$EXTRAOPT -fno-var-tracking-assignments -Wno-maybe-uninitialized"
 -               set EXTRAOPT="$EXTRAOPT -fno-aggressive-loop-optimizations -funconstrained-commons"
 +               set EXTRAOPT="$EXTRAOPT -funconstrained-commons"
                 set EXTRAOPT="$EXTRAOPT -Werror=align-commons -Wtabs -Wuninitialized"
                 if (! -d $GMS_PATH/.git) set EXTRAOPT="$EXTRAOPT -Wno-maybe-uninitialized"
                 breaksw
-@@ -2428,7 +2428,7 @@
+@@ -2294,9 +2294,9 @@
+          # ARM64 ThunderX2
+          if (`uname -p` == aarch64) set EXTRAOPT="-mcpu=native $EXTRAOPT"
           #
-          set EXTRAOPT="-mcmodel=medium $EXTRAOPT"
+-         set EXTRAOPT="-mcmodel=medium $EXTRAOPT"
++         set EXTRAOPT="-mcmodel=small $EXTRAOPT"
           #
 -         (set echo; gfortran -c -fdefault-integer-8 -g $GMS_FPE_FLAGS $OPT $EXTRAOPT $MODULE_F)
 +         (set echo; gfortran -c -I/usr/include -fdefault-integer-8 -g $GMS_FPE_FLAGS $OPT $EXTRAOPT $MODULE_F)
           breaksw
  
        case armflang:
---- gamess/ddi/compddi	2018-02-08 00:15:23.000000000 +0300
-+++ gamess/ddi/compddi	2018-04-25 17:08:10.133181272 +0300
-@@ -844,7 +844,7 @@
-    if (`uname -p` == aarch64) set ARCH='-mcpu=native'
- 
-    set CC = 'gcc'
--   set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
-+   set CFLAGS = "-DLINUX $ARCH -O3 -march=native -mno-fma -fstrict-aliasing -I./"
-    set CLIBS  = "-lpthread"
- 
-    if ($GMS_PHI == knc) then
diff --git a/make.patch b/make.patch
index e7169e72ef14..e9c9196d7a75 100644
--- a/make.patch
+++ b/make.patch
@@ -1,4 +1,4 @@
---- Makefile.orig	2023-09-05 19:59:46.832448001 +0300
+--- Makefile	2023-09-05 19:59:46.832448001 +0300
 +++ Makefile	2023-09-05 20:12:36.953301407 +0300
 @@ -577,80 +577,3 @@
  	$(call remove_multiple_files,$(EXAM_TRJ))