Installation from Source

Installation from source

These instructions are written for users who are not familiar with command-line tools.

1) Create a dedicated conda environment

Using a dedicated environment avoids conflicts with other Python projects.

conda create -n kimeco -c conda-forge python=3.10 -y
conda activate kimeco

After activation, your terminal prompt usually shows (kimeco).

2) Install KiMecO

From the repository root, run:

pip install -e .

Yes: in most cases this simple command works after creating the environment.

3) Optional: faster dependency solving with mamba

Recommended method (faster dependency solving):

conda install -c conda-forge mamba -y
mamba install -c conda-forge --file requirements.txt -y

Then install KiMecO:

pip install --no-build-isolation --no-deps -e .

This optional route is mainly useful if you want conda-forge builds for dependencies.

4) Verify installation

Run one or more of the following commands:

which kmo

If which kmo returns a path and the --help commands print help messages, the Python-side installation is working.

5) MESS dependency (required)

KiMecO relies on MESS for master-equation calculations.

• MESS can be downloaded from GitHub: https://github.com/Auto-Mech/MESS
• Build or obtain the static MESS binaries separately.
• The static binaries should be manually copied into the conda environment binary directory.

On Linux, this is typically:

$CONDA_PREFIX/bin

Once copied there, the MESS executables are available from the active conda environment. You can check whether MESS is available by running:

which mess