9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-11 18:31:30 +02:00
qp2/INSTALL.rst
Anthony Scemama 5df44b6b56
Some checks failed
continuous-integration/drone/push Build is failing
Removed Cryptokit
2023-02-24 18:05:45 +01:00

357 lines
8.4 KiB
ReStructuredText
Raw Blame History

This file contains invisible Unicode characters

This file contains invisible Unicode characters that are indistinguishable to humans but may be processed differently by a computer. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

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