Installation

To install CONAN, simply clone the public repository to your machine using GitHub.

git clone https://github.com/kirchners-manta/conan.git

or via ssh:

git clone git@github.com:kirchners-manta/conan.git

The code supports Python 3.10 to 3.12. To run the code, several libraries need to be installed, which are listed in the pyproject.toml file.

Setting up an environment

To ensure a clean and isolated installation, it is recommended to use an environment. You can use either conda or venv.

Using conda (preferred)

Create a new conda environment:

conda create -n conan python=3.10
conda activate conan

Using `venv` (Python’s built-in virtual environment)

Create a new virtual environment:

python3 -m venv conan-env
source conan-env/bin/activate

Once the environment is set up, you can proceed with the installation:

pip install .

Usage

Now the code is ready to use. To start the program, just run one of the the following commands:To analyse a trajectory file:

CONAN -f <trajectoryfile>

To construct structures:

CONAN -c

To get help:

CONAN -h

The program is structured in such a way that it works according to a question-answer scheme, where the user has to answer the respective questions. A log file called conan.log is written, containing everything that is printed to the terminal. For certain modules, additional files may be created (e.g. a csv file for the results of the analysis).

For further information

For more details on setting up virtual environments, see the official documentation:

Input & Output

It is possible to automate the running of the program by specifying the input on the command line using the -i flag.

CONAN -f <trajectoryfile> -i <input_file>

The automation allows using the conan.log output file from a previous analysis as the input for another. The input file must list each program question on a new line, with answers on the same line. All output files are saved in the current directory or a new folder within it. Existing files with the same name are renamed or overwritten. The conan.log file, containing all terminal output, can be used for further analysis.