Installation

Installation#

Eon is divided up into two separate programs: a server and a client. The client does most of the computation (e.g. saddle searches, minimizations, and molecular dynamics) while the server creates the input for the client and processes its results.

Obtaining sources#

Added in version 2.0: eON is now developed and distributed primarily via GitHub.

Assuming access has been granted to the Github repository:

git clone https://github.com/TheochemUI/EONgit.git
cd EONgit

Setup#

We provide a conda environment.

micromamba create -f environment.yml
micromamba activate eongit

This leads to the most robust installation approach:

# conda-compilers may try to install to $CONDA_PREFIX/lib/x86_64-linux-gnu without --libdir
meson setup bbdir --prefix=$CONDA_PREFIX --libdir=lib
meson install -C bbdir

The server is accessed through python -m eon.server, and the eonclient binary is automatically made available in the activated environment..

Changed in version 2.0: While reading older documentation, calls to eon must now be python -m eon.server.

Optional packages#

The full listing of options is found in the meson_options.txt file. These can all be turned on and off at the command line. As an example see the LAMMPS integration instructions.

Additional topics#

This page lists generally applicable installation instructions, for specific systems, follow the sub-parts of this document.

Special topics

Licenses#

eON is released under the BSD 3-Clause License.

Vendored#

Some libraries[1] are distributed along with eON, namely:

  • mcamc which contains libqd :: BSD-3-Clause license

Added in version 2.0:

  • cxxopts :: MIT License

  • magic_enum :: MIT License

  • catch2 :: Boost Software License, Version 1.0

  • ApprovalTests.cpp :: Apache 2.0 License

Deprecated since version 2.0:

  • Eigen 2.x :: Mozilla Public License

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