configure

RELEASE_NOTES.org

@@ -83,9 +83,7 @@
     - Added LIB file to add extra libs in plugin
     - Using Intel IPP for sorting when using Intel compiler
     - Removed parallelism in sorting
-
+    - Compute banned_excitations from exchange integrals to accelerate with local MOs
-    ao_one_e_integral_zero
-    banned_excitations
 
 
 

configure

@@ -3,7 +3,7 @@
 # Quantum Package configuration script
 #
 
-TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
+TEMP=$(getopt -o d:c:i:h -l download:,config:,install:,help -n $0 -- "$@") || exit 1
 eval set -- "$TEMP"
 
 export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
@@ -20,11 +20,9 @@ git submodule update
 
 # /!\ When updating version, update also etc files
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
-BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
 DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
 BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
 F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
 NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
 OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
 RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
@@ -41,6 +39,7 @@ Usage:
   $(basename $0) -c <file>    | --config=<file>
   $(basename $0) -h           | --help
   $(basename $0) -i <package> | --install=<package>
+  $(basename $0) -d <package> | --download=<package>
 
 Options:
   -c, --config=<file>      Define a COMPILATION configuration file,
@@ -49,6 +48,9 @@ Options:
   -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
                            no support will be provided for the installation of
                            dependencies.
+  -d, --download=<package> DOWNLOAD <package>. Use at your OWN RISK:
+                           no support will be provided for the installation of
+                           dependencies.
 
 Example:
   ./$(basename $0) -c config/gfortran.cfg
@@ -100,6 +102,14 @@ while true ; do
             case "$2" in
                 "") help ; break;;
                 *) PACKAGES="${PACKAGE} $2"
+                   DO_INSTALL=1
+            esac
+            shift 2;;
+        -d|--download)
+            case "$2" in
+                "") help ; break;;
+                *) PACKAGES="${PACKAGE} $2"
+                   DO_DOWNLOAD=1
             esac
             shift 2;;
         -h|-help|--help)
@@ -204,7 +214,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
 fi
 
 
@@ -212,15 +222,20 @@ for PACKAGE in ${PACKAGES} ; do
 
     if [[ ${PACKAGE} = ninja ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
+         fi
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               rm -f "\${QP_ROOT}"/bin/ninja
               unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
 EOF
+         fi
 
 
     elif [[ ${PACKAGE} = gmp ]] ; then
 
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
@@ -228,45 +243,15 @@ EOF
               ./configure --prefix=$QP_ROOT && make -j 8
               make install
 EOF
-
+         fi
-    elif [[ ${PACKAGE} = libcap ]] ; then
-
-            download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file libcap.tar.gz
-              rm libcap.tar.gz
-              cd libcap-*/libcap
-              prefix=$QP_ROOT make BUILD_GPERF=no install
-EOF
-
-    elif [[ ${PACKAGE} = bwrap ]] ; then
-
-            download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --xz --extract --file bwrap.tar.xz
-              rm bwrap.tar.xz
-              cd bubblewrap*
-              ./configure --prefix=$QP_ROOT && make -j 8
-              make install-exec-am
-EOF
-
-    elif [[ ${PACKAGE} = irpf90 ]] ; then
-
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file irpf90.tar.gz
-              rm irpf90.tar.gz
-              mv irpf90-* irpf90
-              cd irpf90
-              make
-EOF
-
 
     elif [[ ${PACKAGE} = zeromq ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               export CC=gcc
               export CXX=g++
@@ -278,11 +263,16 @@ EOF
               make
               make install
 EOF
+         fi
 
 
     elif [[ ${PACKAGE} = f77zmq ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file f77_zmq.tar.gz
@@ -294,24 +284,44 @@ EOF
               cp libf77zmq.so "\${QP_ROOT}"/lib
               cp f77_zmq_free.h "\${QP_ROOT}"/include
 EOF
+         fi
 
 
     elif [[ ${PACKAGE} = ocaml ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
+            download ${OCAML_URL} "${QP_ROOT}"/external/ocaml-bundle.sh
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             cd "${QP_ROOT}"/external/
-            ./ocaml-bundle.sh
+            cat << EOF | ./ocaml-bundle.sh
+
+
+EOF
+         fi
 
     elif [[ ${PACKAGE} = bse ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file bse.tar.gz
               pip install -e basis_set_exchange-*
 EOF
+         fi
+
     elif [[ ${PACKAGE} = zlib ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file zlib.tar.gz
@@ -320,38 +330,54 @@ EOF
               ./configure --prefix=${QP_ROOT} && \
               make && make install
 EOF
+         fi
 
 
     elif [[ ${PACKAGE} = docopt ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file docopt.tar.gz
               mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
               rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
+         fi
 
 
     elif [[ ${PACKAGE} = resultsFile ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file resultsFile.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
               rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
+         fi
 
     elif [[ ${PACKAGE} = bats ]] ; then
 
+         if [[ $DO_DOWNLOAD == 1 ]] ; then
             download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
+         fi
+
+         if [[ $DO_INSTALL == 1 ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar -zxf bats.tar.gz
               ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
               rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
+         fi
 
     else
         error "${PACKAGE} unknown."
@@ -369,12 +395,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
         fail
 fi
 
-IRPF90=$(find_exe irpf90)
-if [[ ${IRPF90} = $(not_found) ]] ; then
-        error "IRPF90 (irpf90) is not installed."
-        fail
-fi
-
 ZEROMQ=$(find_lib -lzmq)
 if [[ ${ZEROMQ} = $(not_found) ]] ; then
         error "ZeroMQ (zeromq) is not installed."
@@ -393,24 +413,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
-LIBCAP=$(find_lib -lcap)
-if [[ ${LIBCAP} = $(not_found) ]] ; then
-        error "Libcap (libcap) is not installed."
-        fail
-fi
-
-BWRAP=$(find_exe bwrap)
-if [[ ${BWRAP} = $(not_found) ]] ; then
-        error "Bubblewrap (bwrap) is not installed."
-        fail
-fi
-
-OPAM=$(find_exe opam)
-if [[ ${OPAM} = $(not_found) ]] ; then
-        error "OPAM (ocaml) package manager is not installed."
-        fail
-fi
-
 OCAML=$(find_exe ocaml)
 if [[ ${OCAML} = $(not_found) ]] ; then
         error "OCaml (ocaml) compiler is not installed."

etc/ocaml.rc

@@ -4,7 +4,6 @@ if [[ -z $OPAMROOT ]]
 then
 
   # Comment these lines if you have a system-wide OCaml installation
-  export OPAMROOT=${QP_ROOT}/external/opam
   export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
   eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root)
 

travis/configuration.sh

@@ -2,7 +2,7 @@
 # Stage 1
 
 # Configure QP2
-./configure --install all --config ./config/travis.cfg || exit -1
+./configure --download all --install all --config ./config/travis.cfg || exit -1
 
 # Create cache
 cd ../