Installation

For the Python library, the easiest method of installation is to install it directly from pip:

pip install artemis-materials

Once this is done, ARTEMIS is ready to be used (both the Python library and the command line interface).

Alternatively, to install ARTEMIS from source, follow the instructions below.

ARTEMIS can be installed in one of three ways; as a Python package, as a Fortran library, or as a standalone Fortran executable. All versions rely on the core Fortran code, with the Python package and standalone executable wrapping this code in a Python and Fortran interface, respectively.

The code is hosted on GitHub.

This can be done by cloning the repository:

git clone https://github.com/ExeQuantCode/artemis.git
cd artemis

Depending on what language will be used in, installation will vary from this point.

Global requirements

All installation methods require the following dependency:

  • Fortran compiler (gfortran>=13.1, not compatible with intel compilers)

Python

Requirements

Installation using pip

The easiest way to install ARTEMIS is via pip. The package is directly available via PyPI, so can be installed without downloading the repository. To do so, run:

pip install artemis-materials

This will install the ARTEMIS package and all its dependencies in the default location. This is the recommended method of installation, as it is the easiest and most straightforward way to get started with ARTEMIS.

Another option is to install ARTEMIS from the source code, which is recommended if you want to use the latest version of ARTEMIS or if you want to contribute to its development. To do this, you will need to clone the repository from GitHub.

Once the library is cloned, navigate to the root directory of the repository and run:

pip install .

Depending on your setup, this will install the Python package and all its dependencies in different places. To find where this has been installed, you can run:

pip show artemis-materials

This will show you the location of the installed package, in addition to other information about the package.

Installation using cmake

Another option is installing it through cmake, which involves: .. code-block:: bash

mkdir build cd build cmake .. make install

Then, the path to the install directory (${HOME}/.local/artemis) needs to be added to the include path. NOTE: this method requires that the user manually installs the ase, numpy and f90wrap modules for Python.

Fortran

Requirements

As mentioned, the Fortran library provides the same functionality as the Python package, but in Fortran instead.

To install the Fortran library or executable, the recommended method is to use the Fortran package manager (fpm). Cmake is also supported.

Installation using fpm

To install the Fortran library and the executable using fpm, navigate to the root directory of the repository and run:

fpm build --profile release
fpm install

This can also be set up as a dependency in your own fpm project by adding the following to your fpm.toml file:

[dependencies]
artemis = { git = "https://github.com/ExeQuantCode/ARTEMIS" }

Installation using cmake

To install the Fortran library using cmake, navigate to the root directory of the repository and run:

mkdir build
cd build
cmake -DBUILD_PYTHON=Off -DBUILD_EXECUTABLE=Off ..
make
make install

This will build the Fortran library and install it in the default location (~/.local/artemis).

To install the standalone executable, run:

mkdir build
cd build
cmake -DBUILD_PYTHON=Off -DBUILD_EXECUTABLE=On ..
make
make install

This will build the Fortran library and install it in the default location (~/.local/artemis).

Installing on MacOS (Homebrew)

ARTEMIS is developed on Linux and MacOS, and should work on both. However, there are likely some additional steps required to install ARTEMIS on MacOS. This is because it is not recommended to rely on the Mac system Python, or Fortran and C compilers.

The recommended way to install Python, gfortran and gcc on MacOS is to use Homebrew. First, install Homebrew by following the guide on their website.

Once Homebrew is installed, you can install the required dependencies by running:

brew install python
brew install gcc
brew install gfortran
export CC=$(brew --prefix gfortran)
export FC=$(brew --prefix gcc)

Confirm a successful Python installation by running:

python --version
whereis python

This should show the correct Python version (3.11 or later) and path.

Next, if you are using pip, then the following command is found to result in the least issues:

python -m pip install --upgrade .

This ensures that the correct Python version is being called, and that the correct version of pip is being used.