Installation

Quantum Package can be downloaded on GitHub as an archive or as a git repository.

git clone https://github.com/QuantumPackage/qp2

Before anything, go into your quantum_package directory and run

./configure

This script will create the quantum_package.rc bash script, which sets all the environment variables required for the normal operation of Quantum Package. 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 Quantum Package is configured the internet connection is not needed any more.

When all dependencies have been installed, (the configure will inform you what is missing) source the quantum_package.rc in order to load all environment variables and compile Quantum Package.

Now all the requirements are met, you can compile the programs using

make

Installation of dependencies via a Conda environment

conda env create -f qp2.yml



Requirements

When all the dependencies have been installed, go into the config directory, and copy the configuration file that corresponds to your architecture. Modify it if needed, and run configure with configure -c.

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 configure executable

The configure executable can help you in installing the minimal dependencies you will need to compile the Quantum Package. The command is to be used as follows:

./configure -i <package>

The following packages are supported by the configure installer:

  • ninja

  • zeromq

  • f77zmq

  • gmp

  • ocaml (\(\approx\) 5 minutes)

  • docopt

  • resultsFile

  • bats

  • zlib

Example:

./configure -i ninja

If the configure executable fails to install a specific dependency

If the 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 (apt, yum, etc).

Ninja

Ninja is a build system (like GNU make), with a focus on speed.

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

python3 -m pip install --user irpf90

Otherwise,

Note

The IRPF90_PATH variable may need to be updated in the configuration 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 $QP_ROOT/external directory

  • Extract the archive, go into the zeromq-* directory and run the following commands

./configure --prefix="${QP_ROOT}" --without-libsodium
make
make install

export ZMQ_H=${QP_ROOT}/include/zmq.h
make
cp libf77zmq.a ${QP_ROOT}/lib
cp libf77zmq.so ${QP_ROOT}/lib

  • Copy the f77_zmq_free.h file in the ZMQ module as follows:

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 $QP_ROOT/external directory

  • Extract the archive, go into the zlib-* directory and run the following commands

./configure --prefix=${QP_ROOT}
make
make install

With Debian or Ubuntu, you can use

sudo apt install zlib1g-dev

GMP

GMP is the GNU Multiple Precision Arithmetic Library.

./configure --prefix=${QP_ROOT}
make
make install

With Debian or Ubuntu, you can use

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):

    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 $QP_ROOT/external directory

  • If you use OCaml only with Quantum Package, you can install the OPAM directory containing the compiler and all the installed libraries in the $QP_ROOT/external directory as

    export OPAMROOT=${QP_ROOT}/external/opam

  • Run the installer

    echo ${QP_ROOT}/bin
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh

    The opam command can be installed in the $QP_ROOT/bin directory. To do this, take the output of echo ${QP_ROOT}/bin and use it as an answer to where opam should be installed.

  • Install the OCaml compiler

    opam init --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`

    If the installation fails because of bwrap, you can initialize opam using:

    opam init --disable-sandboxing --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`

  • Install the required external OCaml libraries

    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

python3 -m pip install --user docopt

Otherwise,

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

python3 -m pip install --user resultsFile