Software installation#
Conda is an open-source package and environment management system that runs on Windows, MacOS, and Linux. The conda repository contains a large number of open-source certified packages enabling scientific work. It is recommended that you install the minimal installer for conda named miniconda that includes only conda, Python, the packages they depend on, and a small number of other useful packages, including pip, zlib and a few others.
Retrieve and install miniconda from the following website
Start a terminal on a macOS/Linux system or Anaconda Powershell on a Windows system. Conda supports multiple environments and you start in the one named base as is typically indicated by the terminal prompt.
Create a text file named cb2070.yml with the following content:
name: cb2070
channels:
- conda-forge
- veloxchem
dependencies:
- matplotlib
- jupyterlab
- veloxchem
- multipsi
To create a new and additional environment named cb2070 and install VeloxChem, Matplotlib, and Jupyter notebook (and package dependencies such as NumPy and SciPy) into it, you enter the following command line statement
conda env create -f cb2070.yml
You can list your conda environments
conda env list
The activated environment will be marked with an asterisk (the base environment to begin with) and you can activate your new environment with the command
conda activate cb2070
as should be indicated by getting a modified prompt.
Inside this newly created environment, you should now be ready to start Jupyter Lab with the command
jupyter-lab
which should open in your default web browser. In Jupyter Lab, start a notebook to allow for interactive execution of Python code written into cells and associated information (text equations, and illustrations) in markdown cells, with examples on how to use it found on, e.g. the eChem page.