From 26ef278fe1c292a2d6250818b7e4562d5fcf8b45 Mon Sep 17 00:00:00 2001
From: Susi Lehtola <jussilehtola@fedoraproject.org>
Date: Jun 26 2022 18:43:18 +0000
Subject: Update to 22.0.3 and fix test failures.


---

diff --git a/77.patch b/77.patch
new file mode 100644
index 0000000..47ac13c
--- /dev/null
+++ b/77.patch
@@ -0,0 +1,62 @@
+From fc2c852bede8372e054df67adbd0b37b884e21cc Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola@gmail.com>
+Date: Sat, 25 Jun 2022 12:40:38 -0400
+Subject: [PATCH] Fix handling of OpenMP.
+
+---
+ CMakeLists.txt       | 5 ++++-
+ src/input/wrtkey.F90 | 2 +-
+ src/run_mopac.F90    | 4 ++--
+ 3 files changed, 7 insertions(+), 4 deletions(-)
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 881a9fbb..5f6cba54 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -166,7 +166,10 @@ endif()
+ # Use OpenMP API in MOPAC for "THREADS" keyword
+ option(THREADS_KEYWORD "Enable THREADS keyword using OpenMP API" ON)
+ if(THREADS_KEYWORD)
+-  add_definitions(-DOMP_ENABLED)
++  find_package(OpenMP)
++ if(OPENMP_FOUND)
++   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${OpenMP_Fortran_FLAGS}")
++ endif()
+ endif()
+ 
+ # Additional link line
+diff --git a/src/input/wrtkey.F90 b/src/input/wrtkey.F90
+index 1043b092..d3a39b57 100644
+--- a/src/input/wrtkey.F90
++++ b/src/input/wrtkey.F90
+@@ -1871,7 +1871,7 @@ subroutine wrtwor (allkey)
+     i = Index (keywrd, " THREADS")
+     i = nint(reada(keywrd, i))
+     i = max(i,1)
+-#ifdef OMP_ENABLED
++#ifdef _OPENMP
+     if (i == 1) then
+       write (iw,'(" *  THREADS=1  - MULTI-THREADING NOT USED")')
+     else if (i < 10) then
+diff --git a/src/run_mopac.F90 b/src/run_mopac.F90
+index 540ec53b..6a978c27 100644
+--- a/src/run_mopac.F90
++++ b/src/run_mopac.F90
+@@ -67,7 +67,7 @@ subroutine run_mopac
+       logical :: exists, opend, sparkles_available, l_OLDDEN
+       double precision, external :: C_triple_bond_C, reada, seconds
+       character :: nokey(20)*10
+-#ifdef OMP_ENABLED
++#ifdef _OPENMP
+       integer :: num_threads, default_num_threads
+       integer, external :: omp_get_max_threads
+ #endif
+@@ -246,7 +246,7 @@ subroutine run_mopac
+       if (moperr .and. numcal == 1 .and. index(keywrd_txt," GEO_DAT") == 0) goto 100
+       if (moperr) goto 101
+ ! Adjust maximum number of threads using the OpenMP API
+-#ifdef OMP_ENABLED
++#ifdef _OPENMP
+       if (numcal == 1) default_num_threads = omp_get_max_threads()
+       i = index(keywrd, " THREADS")
+       if (i > 0) then