Anaconda Environment Setup Guide

Recipe 1. Configure Conda

Before starting, ensure that your .condarc is properly configured. Run the following commands:

module load anaconda/2023.7

mkdir -p $HOME/conda/pkgs
mkdir -p $HOME/conda/envs/

cp $HOME/.condarc $HOME/.condarc.orig
cp /RG/theochem/software/ours/our_condarc $HOME/.condarc

Recipe 2. Create Your First Python Environment

our first personal environment name is py11 If an existing environment named py11 exists, remove it using the instructions in Recipe 6. Ensure that Recipe 1 has been executed.

Then, proceed with the following steps:

module load anaconda/2023.7
cp /RG/theochem/software/ours/conda_env_files/p11.yml $HOME/conda/envs/py11.yml
conda env create --file $HOME/conda/envs/py11.yml --name py11

# Activate the py11 environment
source activate py11

# Verify the environment
which python
python --version
conda list

Recipe 3. Create a Copy of py11 for Customization

Employ this Recipe if you intend to experiment with upgrading existing Python modules or installing new ones for testing purposes.

Create a cloned environment for your personal use and customization:

module load anaconda/2023.7
conda create --name cloned_env --clone py11
# cloned_env - is the name of the new environment, choose your name wisely ;-) 

Recipe 4. Export Environment Configuration

To export the environment configuration for cloning on another user usage, run:

module load anaconda/2023.7
source activate py11
conda env export > p11.2023.11.22.yml
# the output file can be any name you choose, but please give it '.yml' suffix

Recipe 5. Clone Environment from Another User

This Recipe will help you to clone the environment based on the exported YAML file, for cloning on another user account:

module load anaconda/2023.7
cp /somewhere/env_file.yml $HOME/conda/envs/
conda env create --file $HOME/conda/envs/env_file.yml --name env_name

Recipe 6. Remove Conda Environment

To remove the py11 environment, use the following commands:

module load anaconda/2023.7
conda info --env
conda env remove --name py11