mirror of
https://github.com/LCPQ/quantum_package
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78 lines
3.0 KiB
ReStructuredText
78 lines
3.0 KiB
ReStructuredText
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Installation
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============
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Set up the environment::
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./configure <config_file>
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For example you can type::
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./configure config/gfortran.cfg
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This command will :
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- Download and install all the requirements.
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Installing `OCaml`_ and the `Core`_ library may take some time (up to 20min on an old machine).
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- Create the file which contains all the dependencies for the binaries.
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It's not a Makefile, but a `Ninja`_ file (so don't type ``make`` is hopeless, type ``ninja`` instead)
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By default, the OCaml compiler and libraries will be installed in ``$HOME/.opam``.
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If you want to install it somewhere else, you can change this by setting the ``$OPAMROOT``
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environment variable to the location of your choice.
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For more info about the OCaml installation, you can visit the `Opam website <https://opam.ocaml.org/doc/Install.html>`_.
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Compiling Flags
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---------------
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``<config_file>`` is the path to the file which contains all the flags useful for the compilation : optimization flags, Lapack libary, etc. We have two default configuration files in ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. Copy these files to create a new config file adapted to your architecture.
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Note that the `popcnt` instruction accelerates *a lot* the programs, so the
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SSE4.2, AVX or AVX2 instruction sets should be enabled if possible.
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If you encounter an error saying that your Fortran compiler can't produce
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executables, it means that the program was built using an instruction set
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not supported by the current processor. In that case, use the ``-xHost`` option
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of the Intel Fortran compiler, or the ``-march=native`` option of gfortran.
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Set environment variables
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-------------------------
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A configuration file named ``quantum_package.rc`` will be created.
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To finish the installation and to start using the quantum package, source this file in your shell::
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source quantum_package.rc
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And you can also source it inside your ``.bashrc`` file, or create a system-wide module file.
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If you use a C-shell, you will have to translate the ``quantum_package.rc`` file into
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C-shell syntax and source it in your shell.
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Add some modules
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----------------
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The quantum package has **no executable out of the box**. You need to install (and then compile) some modules. The ``qp_module.py`` will help you::
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qp_module.py create -n <name> [<children_modules>...]
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qp_module.py download -n <name> [<path_folder>...]
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qp_module.py install <name>...
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qp_module.py list (--installed | --available-local)
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qp_module.py uninstall <name>
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For exemple you can type ::
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qp_module.py install Full_CI_ZMQ
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This will install the `Full_CI_ZMQ` module. All the modules are installed in the ``$QP_ROOT/src/``, and all the available modules are in ``$QP_ROOT/plugins/``
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Compiling the Fortran
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---------------------
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Just type ``ninja`` if you are in ``$QP_ROOT`` (or ``ninja -f $QP_ROOT/build.ninja`` elsewhere). The compilation will take approximately 5 min.
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.. _Ninja: https://ninja-build.org/
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.. _OCaml: http://ocaml.org/
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.. _Core: https://opensource.janestreet.com/core/
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