357 lines
8.4 KiB
ReStructuredText
357 lines
8.4 KiB
ReStructuredText
============
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Installation
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============
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|qp| can be downloaded on GitHub as an `archive
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<https://github.com/QuantumPackage/qp2/releases>`_ or as a `git
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repository <https://github.com/QuantumPackage/qp2>`_.
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.. code:: bash
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git clone https://github.com/QuantumPackage/qp2
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Before anything, go into your :file:`quantum_package` directory and run
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.. code:: bash
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./configure
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This script will create the :file:`quantum_package.rc` bash script, which
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sets all the environment variables required for the normal operation of
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|qp|. It will also initialize the git submodules that are
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required, and tell you which external dependencies are missing and need to be
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installed. The required dependencies are located in the
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`external/qp2-dependencies` directory, such that once |qp| is configured the
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internet connection is not needed any more.
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When all dependencies have been installed, (the :command:`configure` will
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inform you what is missing) source the :file:`quantum_package.rc` in order to
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load all environment variables and compile |QP|.
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Now all the requirements are met, you can compile the programs using
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.. code:: bash
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make
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Installation of dependencies via a Conda environment
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====================================================
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.. code:: bash
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conda env create -f qp2.yml
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Requirements
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============
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- Linux OS
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- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
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- `GNU make`_
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- `Autoconf`_
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- `Python`_ > 3.7
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- |IRPF90| : Fortran code generator
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- |EZFIO| : Easy Fortran Input/Output library generator
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- |BLAS| and |LAPACK|
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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- |pkg-config| : a tool which returns information about installed libraries
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When all the dependencies have been installed, go into the :file:`config`
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directory, and copy the configuration file that corresponds to your
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architecture. Modify it if needed, and run :command:`configure` with
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:option:`configure -c`.
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.. code:: bash
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cp ./config/gfortran.example config/gfortran_avx.cfg
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./configure -c config/gfortran_avx.cfg
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.. note::
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The ``popcnt`` instruction accelerates *a lot* the programs, so the
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SSE4.2, AVX or AVX2 instruction sets should be enabled in the
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configuration file if possible.
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Help for installing external dependencies
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=========================================
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Using the :command:`configure` executable
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-----------------------------------------
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The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
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The command is to be used as follows:
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.. code:: bash
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./configure -i <package>
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The following packages are supported by the :command:`configure` installer:
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* ninja
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* zeromq
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* f77zmq
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* gmp
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* ocaml (:math:`\approx` 5 minutes)
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* docopt
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* resultsFile
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* bats
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* zlib
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Example:
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.. code:: bash
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./configure -i ninja
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If the :command:`configure` executable fails to install a specific dependency
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-----------------------------------------------------------------------------
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If the :command:`configure` executable does not succeed in installing a specific
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dependency, you should try to install the dependency on your system by yourself.
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Before doing anything below, try to install the packages with your package manager
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(:command:`apt`, :command:`yum`, etc).
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Ninja
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-----
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*Ninja* is a build system (like GNU make), with a focus on speed.
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* Download the latest binary version of Ninja
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here : `<https://github.com/ninja-build/ninja/releases/latest>`_
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* Unzip the ninja-linux.zip file, and move the ninja binary into
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the :file:`${QP_ROOT}/bin` directory.
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IRPF90
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------
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*IRPF90* is a Fortran code generator for programming using the Implicit Reference
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to Parameters (IRP) method.
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If you have *pip* for Python2, you can do
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.. code:: bash
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python3 -m pip install --user irpf90
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Otherwise,
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* Download the latest version of IRPF90
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here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive and go into the :file:`irpf90-*` directory to run
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:command:`make`
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.. note::
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The :envvar:`IRPF90_PATH` variable may need to be updated in the configuration
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file :file:`${QP_ROOT}/etc/irpf90.rc`.
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ZeroMQ and its Fortran binding
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------------------------------
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*ZeroMQ* is a high-performance asynchronous messaging library.
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* Download the latest stable version of ZeroMQ
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here : `<https://github.com/zeromq/libzmq/releases/latest>`_ and move the
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downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`zeromq-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix="${QP_ROOT}" --without-libsodium
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make
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make install
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* Download the Fortran binding
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here : `<https://github.com/zeromq/f77_zmq/releases/latest>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`f77_zmq-*` directory and run
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the following commands
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.. code:: bash
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export ZMQ_H=${QP_ROOT}/include/zmq.h
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make
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cp libf77zmq.a ${QP_ROOT}/lib
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cp libf77zmq.so ${QP_ROOT}/lib
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* Copy the :file:`f77_zmq_free.h` file in the ``ZMQ`` module as follows:
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.. code:: bash
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cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
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Zlib
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----
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*Zlib* is the compression library used by *gzip*.
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* Download the latest version of Zlib here:
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`<https://www.zlib.net/zlib-1.2.11.tar.gz>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`zlib-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix=${QP_ROOT}
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make
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make install
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With Debian or Ubuntu, you can use
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.. code:: bash
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sudo apt install zlib1g-dev
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GMP
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---
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GMP is the GNU Multiple Precision Arithmetic Library.
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* Download the latest version of gmp here:
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`<ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`gmp-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix=${QP_ROOT}
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make
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make install
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With Debian or Ubuntu, you can use
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.. code:: bash
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sudo apt install libgmp-dev
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OCaml
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-----
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*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety.
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* The following packages are required (Debian or Ubuntu):
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.. code:: bash
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sudo apt install libncurses5-dev pkg-config libgmp3-dev m4
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* Download the installer of the OPAM package manager here :
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`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* If you use OCaml only with |qp|, you can install the OPAM directory
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containing the compiler and all the installed libraries in the
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:file:`${QP_ROOT}/external` directory as
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.. code:: bash
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export OPAMROOT=${QP_ROOT}/external/opam
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* Run the installer
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.. code:: bash
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echo ${QP_ROOT}/bin
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${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
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The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
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directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
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use it as an answer to where :command:`opam` should be installed.
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* Install the OCaml compiler
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.. code:: bash
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opam init --comp=4.11.1
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eval `${QP_ROOT}/bin/opam env`
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If the installation fails because of bwrap, you can initialize opam using:
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.. code:: bash
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opam init --disable-sandboxing --comp=4.11.1
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eval `${QP_ROOT}/bin/opam env`
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* Install the required external OCaml libraries
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.. code:: bash
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opam install ocamlbuild zmq sexplib ppx_sexp_conv ppx_deriving getopt
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Docopt
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------
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*Docopt* is a Python package defining a command-line interface description language.
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If you have *pip* for Python3, you can do
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.. code:: bash
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python3 -m pip install --user docopt
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Otherwise,
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* Download the archive here : `<https://github.com/docopt/docopt/releases/tag/0.6.2>`_
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* Extract the archive
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* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
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resultsFile
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-----------
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*resultsFile* is a Python package to extract data from output files of quantum chemistry
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codes.
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If you have *pip* for Python3, you can do
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.. code:: bash
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python3 -m pip install --user resultsFile
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