Installation

UIBCDF Molecular Systems is distributed in its stable and testing version through the ‘uibcdf’ conda channel. If there is no reason to install the library from the source code, we highly recommend working with conda.

Last stable version

There is no stable version yet

Last developing version

If you want to work with the last testing version:

conda install -c uibcdf/label/dev uibcdf_systems

To uninstall this library:

conda remove uibcdf_systems

The source code

The raw code fully alive can be cloned from the github repository as follows:

git clone https://github.com/uibcdf/Molecular-Systems.git

Or with GitHub CLI:

gh repo clone uibcdf/Molecular-Systems

Now, once you have cloned the repository. You need to install the required pakages to use it, develope it, test it, or document it. Find all required libraries, depending on each usage case, in the Molecular-Systems/devtools/conda-envs directory. And if you want to create a conda environment to play with Molecular-Systems, feel free to make use of the Python scripts ‘create_conda_env.py’ and ‘update_conda_env.py’ in the same directory:

cd Molecular-Systems/devtools/conda-envs
python create_conda_env.py -n Molecular-Systems -p 3.7 production_env.yaml

You can now install the developing version of OpenMolecularSystems from the source code:

conda activate Molecular-Systems
cd Molecular-Systems
python setup.py develop