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Version: v3.1.0

Installation

Prerequisites

Obtaining UCLCHEM

You can visit our main page to get download links for the code, or our github. Alternatively, you can use git to clone the repo directly from terminal.

git clone https://github.com/uclchem/UCLCHEM.git

Software Requirements

You need to have the following software installed on your machine:

You will also need various python libraries but they will be installed if you follow the installation instructions below. Please note, UCLCHEM is installed by calling the python3 command. If you have Python 3.x but your system only recognizes python as the command to use it, you should alias python to python3 or update src/fortran_src/Makefile to use python anywhere it says python3.

Apple and Windows

Mac users are encourage to use Xcode to get the GNU compilers and Windows users are most likely to have success with the Windows Subsystem for Linux. See our troubleshooting page for more information if you encounter problems. For Mac users with Apple silicon special installations instructions are listed below the regular installation instructions.

Apple silicon/M1

For this use case we recommend the usage of the package manager conda (the installer for the minimal version can be found here). Ensure that you install the apple silicon/M1 version, together with Xcode.

conda create -n uclchem_osx
conda activate uclchem_osx
conda config --env --set subdir osx-arm64
conda install python=3.9
conda install clang
conda install gfortran

After this, one can continue with the installation instructions above and install. In order to use UCLCHEM in a new terminal session one has to use the command conda activate uclchem_osx.

Apple Intel

Similar instructions as for M1, but now with the x86_64 instruction set. Again this requires Xcode.

conda create -n uclchem_osx
conda activate uclchem_osx
conda config --env --set subdir osx-64
conda install python=3.9
conda install clang
conda install gfortran

After this, one can continue with the installation instructions above and install. In order to use UCLCHEM in a new terminal session one has to use the command conda activate uclchem_osx.

If you encounter further issues please check troubleshooting.

Installation

UCLCHEM is designed to be compiled to a python library. Despite this, we cannot distribute it as a python package via pypi or similar because the user needs to be able to recompile their own version in order to change the network. The chemical network is hard coded for efficiency so it is not possible to change the network without recompiling.

In order to compile UCLCHEM, you will simply need to do the folowing from the main directory of the repository:

cd UCLCHEM
pip install -r requirements.txt
pip install .

This will install the UCLCHEM library into your python environment, you can then import it and use it in your python scripts. If you get an error at this stage, it is very likely you do not have Cmake or gfortran installed. You must do this again every time you use Makerates.

If it completes without error then, that's it! UCLCHEM is installed. We have tutorials on how to run your first model as well as more complex use cases. The rest of the 'Getting Started' section focuses on creating a network and the various parameters the user can control.

Checking Your Install

We provide several ways to get acquainted with the code including a series of tutorials. Alternatively, there are python scripts in scripts/ that can be used as templates for running your own models and comprehensive documentation on the python API and parameters.

However, if you simply want to check whether your new network is working, you can use the scripts/run_uclchem_tests.py and scripts/plot_uclchem_tests.py scripts. You can find outputs in the examples/ directory along with an explanation of what this does.