Working on Spack packaging

INSTALL.rst

@@ -41,7 +41,6 @@ Requirements
 - |EZFIO| : Easy Fortran Input/Output library generator
 - |BLAS| and |LAPACK|
 - `Zlib`_
-- `GNU Patch`_
 - |ZeroMQ| : networking library
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
 - |OCaml| compiler with |OPAM| package manager 
@@ -71,6 +70,16 @@ architecture. Modify it if needed, and run :command:`configure` with
 Help for installing external dependencies
 =========================================
 
+All the dependencies can be installed using ![Spack](https://github.com/spack/spack).
+This is the recommended installation procedure:
+
+```bash
+git clone https://github.com/spack/spack.git
+source spack/share/spack/setup-env.sh
+spack install quantum_package
+```
+
+
 Using the :command:`configure` executable
 -----------------------------------------
 
@@ -104,7 +113,7 @@ Example:
 
 .. note::
 
-   When installing the ocaml package, you will be asked the location of where it should be installed.
+   When installing the OCaml package, you will be asked the location of where it should be installed.
    A safe option is to enter the path proposed by the |QP|:
 
    QP>> Please install it here: /your_quantum_package_directory/bin
@@ -142,6 +151,14 @@ IRPF90
 *IRPF90* is a Fortran code generator for programming using the Implicit Reference
 to Parameters (IRP) method. 
 
+If you have *pip* for Python2, you can do 
+
+.. code:: bash
+
+   python2 -m pip install --user irpf90
+
+Otherwise,
+
 * Download the latest version of IRPF90
   here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
   the downloaded archive in the :file:`${QP_ROOT}/external` directory
@@ -374,7 +391,7 @@ If you have *pip* for Python2, you can do
 
 .. code:: bash
 
-   pip2 install --user docopt
+   python2 -m pip install --user docopt
 
 Otherwise,
 
@@ -385,3 +402,17 @@ Otherwise,
 * Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
 
 
+resultsFile
+-----------
+
+*resultsFile* is a Python package to extract data from output files of quantum chemistry
+codes.
+
+If you have *pip* for Python2, you can do 
+
+.. code:: bash
+
+   python2 -m pip install --user resultsFile
+
+
+

configure

@@ -8,11 +8,7 @@ eval set -- "$TEMP"
 
 export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
 echo "QP_ROOT="$QP_ROOT
-unset CC
-unset CCXX
 
-# Force GCC instead of ICC for dependencies
-export CC=gcc
 
 
 # When updating version, update also etc files
@@ -101,7 +97,7 @@ while true ; do
         -i|--install)
             case "$2" in
                 "") help ; break;;
-                *) PACKAGES="${PACKAGE} $2"
+                *) PACKAGES="${PACKAGES} $2"
             esac 
             shift 2;;
         -h|-help|--help) 
@@ -265,6 +261,8 @@ EOF
 
             download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
             execute << EOF
+              export CC=gcc
+              export CXX=g++
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file zeromq.tar.gz
               rm zeromq.tar.gz