From 3d15420fb93c6becd64f1b6b34036ba319ea77e7 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 17 Jan 2023 11:12:54 +0200
Subject: [PATCH] Configuration for LUMI

---
 config/cray_gfortran.cfg            | 68 +++++++++++++++++++++++++++++
 config/{cray.cfg => cray_intel.cfg} |  0
 configure                           |  4 +-
 3 files changed, 70 insertions(+), 2 deletions(-)
 create mode 100644 config/cray_gfortran.cfg
 rename config/{cray.cfg => cray_intel.cfg} (100%)

diff --git a/config/cray_gfortran.cfg b/config/cray_gfortran.cfg
new file mode 100644
index 00000000..1d1013b7
--- /dev/null
+++ b/config/cray_gfortran.cfg
@@ -0,0 +1,68 @@
+# On LUMI
+# 
+# export SPACK_USER_PREFIX=$HOME/spack
+# module swap PrgEnv-cray/8.3.3 PrgEnv-gnu/8.3.3
+# module load spack/22.08
+# module load openblas/0.3.17-gcc-omp-xi
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
+LAPACK_LIB   : -L/appl/lumi/spack/22.08/0.18.1/opt/spack/openblas-0.3.17-xinceno/lib -lopenblas
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED 
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -march=native
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -Ofast
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+
diff --git a/config/cray.cfg b/config/cray_intel.cfg
similarity index 100%
rename from config/cray.cfg
rename to config/cray_intel.cfg
diff --git a/configure b/configure
index 79cd7119..852082e7 100755
--- a/configure
+++ b/configure
@@ -99,7 +99,7 @@ PACKAGES=$(echo $PACKAGES | xargs)
 
 echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
 
-source quantum_package.rc
+source ${QP_ROOT}/quantum_package.rc
 
 
 
@@ -293,7 +293,7 @@ EOF
 
 done
 
-source quantum_package.rc
+source ${QP_ROOT}/quantum_package.rc
 
 NINJA=$(find_exe ninja)
 if [[ ${NINJA} = $(not_found) ]] ; then