mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 12:00:56 +02:00
78 lines
3.0 KiB
ReStructuredText
78 lines
3.0 KiB
ReStructuredText
|
Installation
|
||
|
|
============
|
||
|
|
|
||
|
|
Set up the environment::
|
||
|
|
|
||
|
|
./configure <config_file>
|
||
|
|
|
||
|
|
For example you can type::
|
||
|
|
|
||
|
|
./configure config/gfortran.cfg
|
||
|
|
|
||
|
|
This command will :
|
||
|
|
|
||
|
|
- Download and install all the requirements.
|
||
|
|
Installing `OCaml`_ and the `Core`_ library may take some time (up to 20min on an old machine).
|
||
|
|
- Create the file which contains all the dependencies for the binaries.
|
||
|
|
It's not a Makefile, but a `Ninja`_ file (so don't type ``make`` is hopeless, type ``ninja`` instead)
|
||
|
|
|
||
|
|
By default, the OCaml compiler and libraries will be installed in ``$HOME/.opam``.
|
||
|
|
If you want to install it somewhere else, you can change this by setting the ``$OPAMROOT``
|
||
|
|
environment variable to the location of your choice.
|
||
|
|
For more info about the OCaml installation, you can visit the `Opam website <https://opam.ocaml.org/doc/Install.html>`_.
|
||
|
|
|
||
|
|
Compiling Flags
|
||
|
|
---------------
|
||
|
|
|
||
|
|
``<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 ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. Copy these files to create a new config file adapted to your architecture.
|
||
|
|
|
||
|
|
Note that the `popcnt` instruction accelerates *a lot* the programs, so the
|
||
|
|
SSE4.2, AVX or AVX2 instruction sets should be enabled if possible.
|
||
|
|
|
||
|
|
If you encounter an error saying that your Fortran compiler can't produce
|
||
|
|
executables, it means that the program was built using an instruction set
|
||
|
|
not supported by the current processor. In that case, use the ``-xHost`` option
|
||
|
|
of the Intel Fortran compiler, or the ``-march=native`` option of gfortran.
|
||
|
|
|
||
|
|
Set environment variables
|
||
|
|
-------------------------
|
||
|
|
|
||
|
|
A configuration file named ``quantum_package.rc`` will be created.
|
||
|
|
To finish the installation and to start using the quantum package, source this file in your shell::
|
||
|
|
|
||
|
|
source quantum_package.rc
|
||
|
|
|
||
|
|
And you can also source it inside your ``.bashrc`` file, or create a system-wide module file.
|
||
|
|
|
||
|
|
If you use a C-shell, you will have to translate the ``quantum_package.rc`` file into
|
||
|
|
C-shell syntax and source it in your shell.
|
||
|
|
|
||
|
|
Add some modules
|
||
|
|
----------------
|
||
|
|
|
||
|
|
The quantum package has **no executable out of the box**. You need to install (and then compile) some modules. The ``qp_module.py`` will help you::
|
||
|
|
|
||
|
|
qp_module.py create -n <name> [<children_modules>...]
|
||
|
|
qp_module.py download -n <name> [<path_folder>...]
|
||
|
|
qp_module.py install <name>...
|
||
|
|
qp_module.py list (--installed | --available-local)
|
||
|
|
qp_module.py uninstall <name>
|
||
|
|
|
||
|
|
|
||
|
|
For exemple you can type ::
|
||
|
|
|
||
|
|
qp_module.py install Full_CI_ZMQ
|
||
|
|
|
||
|
|
This will install the `Full_CI_ZMQ` module. All the modules are installed in the ``$QP_ROOT/src/``, and all the available modules are in ``$QP_ROOT/plugins/``
|
||
|
|
|
||
|
|
Compiling the Fortran
|
||
|
|
---------------------
|
||
|
|
|
||
|
|
Just type ``ninja`` if you are in ``$QP_ROOT`` (or ``ninja -f $QP_ROOT/build.ninja`` elsewhere). The compilation will take approximately 5 min.
|
||
|
|
|
||
|
|
|
||
|
|
.. _Ninja: https://ninja-build.org/
|
||
|
|
.. _OCaml: http://ocaml.org/
|
||
|
|
.. _Core: https://opensource.janestreet.com/core/
|
||
|
|
|