From bf18e143a41cd1c72560a1317f70c12d8edf7fa6 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 14 Apr 2020 18:28:22 +0200
Subject: [PATCH] Generation of qmcchemrc

---
 configure.sh | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/configure.sh b/configure.sh
index 5096d7a..641076d 100755
--- a/configure.sh
+++ b/configure.sh
@@ -29,3 +29,19 @@ echo "make"
 echo ""
 echo "====================================================================="
 
+if [[ -f qmcchemrc ]] ; then
+  cp qmcchemrc qmcchemrc.bak
+fi
+cat << EOF > qmcchemrc                                                                        
+# QMC=Chem environment variables
+export QMCCHEM_PATH=${QMCCHEM_PATH}
+export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
+export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
+export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
+export QMCCHEM_MPIRUN="mpirun"
+export QMCCHEM_MPIRUN_FLAGS="--bind-to-core"
+#export QMCCHEM_NIC=ib0
+source \${QMCCHEM_PATH}/irpf90/bin/irpman
+#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
+EOF
+