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https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
250 lines
6.3 KiB
ReStructuredText
250 lines
6.3 KiB
ReStructuredText
============
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Installation
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============
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The |qp| can be downloaded on GitHub as an `archive
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<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
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repository <https://github.com/LCPQ/quantum_package>`_.
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.. code:: bash
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git clone https://github.com/LCPQ/quantum_package
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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 the
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*Quantum Package*.
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Running this script will also tell you which external dependencies need to be
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installed.
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Then, source the :file:`quantum_package.rc` file in your current shell before
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installing the dependencies.
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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`_ > 2.6
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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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- `EMSL_Basis_Set_Exchange_Local`_ : Local copy of the data contained in the
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`EMSL Basis Set Exchange website <https://bse.pnl.gov/bse/portal>`_
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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When all the dependencies have been installed, go into the config directory,
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and copy the configuration file that corresponds to your architecture. Modify
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it if needed, and run :command:`configure` with :option:`configure -c`.
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.. code:: bash
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cp ./config/gfortran.example config/gfortran.cfg
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./configure -c config/gfortran.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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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:`${QP_ROOT}/bin` directory.
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IRPF90
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------
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*IRPF90* is a Fortran code generator for programming using the Implicit Reference
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to Parameters (IRP) method.
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* Download the latest version of IRPF90
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here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive and go into the :file:`irpf90-*` directory to run
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:command:`make``
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* Create scripts to facilitate the access to :command:`irpf90` and
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:command:`irpman` as follows
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.. code:: bash
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for i in irpf90 irpman irpf90_indent
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do
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cat << EOF > ${QP_ROOT}/bin/$i
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#!/bin/sh
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exec $PWD/bin/$i \$@
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EOF
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chmod +x ${QP_ROOT}/bin/$i
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done
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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 ${QP_ROOT}/src/ZMQ/f77_zmq.h
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OCaml
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-----
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*OCaml* is a general purpose programming language with an emphasis on expressiveness and safety.
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* Download the installer of the OPAM package manager here :
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`<//raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* If you use OCaml only with the |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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You 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 ${QP_ROOT}/bin`` and
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use it as an answer to where :command:`opam` should be installed.
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* Install the OCaml compiler
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.. code:: bash
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opam init --disable-sandboxing --comp=4.07.0
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eval `${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 cryptokit zmq core sexplib ppx_sexp_conv ppx_deriving
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EZFIO
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-----
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*EZFIO* is the Easy Fortran Input/Output library generator.
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* Download EZFIO here : `<https://github.com/scemama/EZFIO/releases/latest>`_ and move
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the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
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EMSL Basis Sets
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---------------
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*EMSL_Basis_Set_Exchange_Local* is a tool which provides all basis sets of the
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`EMSL web site <https://bse.pnl.gov/bse/portal>`_ off-line.
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* Download the archive
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here : `<https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local/releases/latest>`_
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and move the downloaded archive in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, and rename it as :file:`${QP_ROOT}/external/emsl`.
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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*, you can do
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.. code:: bash
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pip2 install 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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