Install IRPF90 and EZFIO from LCPQ oprganization on GitHub

Makefile

@@ -1,4 +1,3 @@
-WWW_SERVER = http://qmcchem.ups-tlse.fr/files/scemama
 IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz
 EZFIO_TGZ  = EZFIO.latest.tar.gz
 FETCH_FROM_WEB=./scripts/fetch_from_web.py
@@ -45,42 +44,30 @@ binary:
 	$(QPACKAGE_ROOT)/scripts/make_binary.sh
 
 resultsFile: 
-	$(info $(BLUE)===== Fetching resultsFile from the web ===== $(BLACK))
+	$(info $(BLUE)===== Installing resultsFile ===== $(BLACK))
 	@sleep 1
 	$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
 
 EZFIO: bin/irpf90
-	$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
+	$(info $(BLUE)===== Installing EZFIO ===== $(BLACK))
 	@sleep 1
-	@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(EZFIO_TGZ)" $(EZFIO_TGZ) || \
-	  (echo Unable to download EZFIO : $(WWW_SERVER)/$(EZFIO_TGZ) ; exit 1)
-	tar -zxf $(EZFIO_TGZ) && rm $(EZFIO_TGZ)
-	$(MAKE) -C src $$PWD/EZFIO
-	touch EZFIO
+	QPACKAGE_ROOT=$$PWD ./scripts/install_ezfio.sh | tee install_ezfio.log
 
 EMSL_Basis: 
-	$(info $(BLUE)===== Fetching EMSL_Basis_Set_Exchange_Local from the web ===== $(BLACK))
+	$(info $(BLUE)===== Installing EMSL_Basis_Set_Exchange_Local ===== $(BLACK))
 	@sleep 1
 	QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
 
 zlib: 
-	$(info $(BLUE)===== Fetching Zlib from the web ===== $(BLACK))
+	$(info $(BLUE)===== Installing Zlib ===== $(BLACK))
 	@sleep 1
 	QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
 
 
 bin/irpf90:
-bin/irpf90:
-	$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
+	$(info $(BLUE)===== Installing IRPF90 ===== $(BLACK))
 	@sleep 1
-	@$(FETCH_FROM_WEB) "$(WWW_SERVER)/$(IRPF90_TGZ)" $(IRPF90_TGZ) || \
-	  (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
-	tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
-	$(MAKE) -C irpf90 | tee install_irpf90.log
-	rm -rf -- $$PWD/bin/irpf90 $$PWD/bin/irpman
-	echo $$PWD/irpf90/bin/irpf90 $$\@ > $$PWD/bin/irpf90
-	echo $$PWD/irpf90/bin/irpman $$\@ > $$PWD/bin/irpman
-	chmod +x $$PWD/bin/irpf90 $$PWD/bin/irpman
+	QPACKAGE_ROOT=$$PWD ./scripts/install_irpf90.sh | tee install_irpf90.log
 
 doc:
 	$(MAKE) -C doc

scripts/install_curl.sh

@@ -6,13 +6,22 @@
 CURL="curl-7.30.0.ermine"
 CURL_URL="http://qmcchem.ups-tlse.fr/files/scemama/${CURL}.tar.bz2"
 
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
 curl -kL "https://github.com/LCPQ/quantum_package" &> /dev/null
 if [[ $? -eq 0 ]]
 then
   exit 0
 fi
 
-cd ${QPACKAGE_ROOT}
 rm -f -- ${QPACKAGE_ROOT}/bin/curl
 ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${CURL_URL} CURL.tar.bz2
 tar -jxf CURL.tar.bz2 && rm CURL.tar.bz2 ||exit 1

scripts/install_emsl.sh

@@ -6,6 +6,16 @@
 BASE="EMSL_Basis_Set_Exchange_Local"
 URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
 
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
 ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
 tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
 mv ${BASE}-master EMSL_Basis

scripts/install_ezfio.sh

@@ -0,0 +1,25 @@
+#!/bin/bash
+#
+# Installs EZFIO
+# Mon Jan 12 16:06:44 CET 2015
+
+BASE="ezfio"
+URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
+
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
+
+${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
+tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
+mv EZFIO-master EZFIO
+
+
+

scripts/install_irpf90.sh

@@ -0,0 +1,30 @@
+#!/bin/bash
+#
+# Installs irpf90
+# Mon Jan 12 16:00:20 CET 2015
+
+BASE="irpf90"
+URL="https://github.com/LCPQ/${BASE}/archive/master.tar.gz"
+
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
+
+${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
+tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
+mv ${BASE}-master irpf90
+make -C irpf90 | tee install_irpf90.log
+rm -rf -- bin/irpf90 bin/irpman
+echo ${PWD}/irpf90/bin/irpf90 $@ > bin/irpf90
+echo ${PWD}/irpf90/bin/irpman $@ > bin/irpman
+chmod +x bin/irpf90 bin/irpman
+
+
+

scripts/install_m4.sh

@@ -4,8 +4,18 @@
 # Thu Oct 23 22:02:08 CEST 2014
 
 M4_URL="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz"
-
 M4=$(which m4)
+
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
 if [[ -z ${M4} ]] 
 then 
     rm -f -- bin/m4

scripts/install_ocaml.sh

@@ -3,9 +3,19 @@
 # Downloads and installs ocaml, opam and core library
 # Thu Oct 23 21:58:40 CEST 2014
 
-QPACKAGE_ROOT=${PWD}
 PACKAGES="core cryptokit"
 
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
+
 function asksure() {
   echo -n "Are you sure (Y/N)? "
   return $retval

scripts/install_resultsFile.sh

@@ -5,6 +5,17 @@
 
 URL="https://github.com/LCPQ/resultsFile/archive/master.tar.gz"
 
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
+
 ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/resultsFile.tar.gz
 tar -zxf resultsFile.tar.gz && rm resultsFile.tar.gz ||exit 1
 mv resultsFile-master resultsFile

scripts/install_zlib.sh

@@ -6,6 +6,17 @@
 ZLIB="zlib-1.2.8"
 ZLIB_URL="http://zlib.net/${ZLIB}.tar.gz"
 
+# Check the QPACKAGE_ROOT directory
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  echo "The QPACKAGE_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+cd ${QPACKAGE_ROOT}
+
+
 cat > /tmp/main.c << EOF
 int main () {}
 EOF
@@ -17,7 +28,6 @@ then
 fi
 rm /tmp/main.c
 
-cd ${QPACKAGE_ROOT}
 ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${ZLIB_URL} ZLIB.tar.gz
 tar -zxf ZLIB.tar.gz && rm ZLIB.tar.gz ||exit 1
 cd ${ZLIB} || exit 1 

scripts/make_binary.sh

@@ -68,10 +68,10 @@ echo "Creating root of static directory"
 #     ---------------------------------
 
 rm -rf -- ${QPACKAGE_STATIC}
-mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,data}
+mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data}
 if [[ $? -ne 0 ]] ;
 then
-  echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,data,scripts}"
+  echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,data}"
   exit 1
 fi
 
@@ -122,13 +122,19 @@ MKL_LIBS=$(find_libs ${FORTRAN_EXEC} | grep libmkl | head -1)
 MKL_LIBS=$(dirname ${MKL_LIBS})
 MKL_LIBS=$(ls ${MKL_LIBS}/libmkl_{def,avx,avx2}.so)
 ALL_LIBS=$(find_libs ${OCAML_EXEC} ${FORTRAN_EXEC})
-cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/lib
+cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/extra_lib
 if [[ $? -ne 0 ]] ;
 then
-  echo 'cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/lib'
+  echo 'cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/extra_lib'
   exit 1
 fi
 
+cp -- ${QPACKAGE_STATIC}/extra_lib/{libiomp*,libmkl*} ${QPACKAGE_STATIC}/lib/
+if [[ $? -ne 0 ]] ;
+then
+  echo 'mv -- ${QPACKAGE_STATIC}/extra_lib/{libiomp*,libmkl*} ${QPACKAGE_STATIC}/lib/'
+  exit 1
+fi
 
 #
 echo "Copying EMSL_Basis directory"