What Is This Repository About?

This repository contains all the scripts I write and use in my daily work as a computational chemist. Its primary purpose is personal use, but I am doing my best to make it accessible and useful to a broader audience.

Getting Started

Installation

cd $HOME
git clone https://github.com/antoine-frot/Useful_scripts.git

Set Up the Configuration Files (Essential)

Back up your current .bashrc:

cp ~/.bashrc .bashrc_backup

Install the new configuration files and append your previous .bashrc to the end of the new one:

cp bash_utility/configuration_files/bashrc ~/.bashrc
cat .bashrc_backup >> ~/.bashrc

WARNING: If you cloned this repository somewhere other than your home directory, update the path to this git accordingly in the new .bashrc file.

The python script related to this environment can be installed with (change the python command by your latest python interpreter):

cd ~/Useful_scripts
python3.12 -m venv .venv
source .venv/bin/activate
pip install -r requirements_python.txt

You’re all set!

Set Up Additional Configuration Files (Optional)

You can save your previous .bashrc under a machine-specific name:

cp ~/.bashrc bash_utility/configuration_files/bashrc_name_of_the_machine

Additional configuration files such as .vimrc and .bash_profile can also be installed: cp bash_utility/configuration_files/{bashrc,bash_profile,vimrc} ~/

After installing them, update the path to this repository and the name of the machine-specific .bashrc inside the main .bashrc file.

Setting Up the SSH Key (For Personal Use Only)

ssh-keygen -t ed25519 -C "antoine.frot@orange.fr"   # Use default options
eval "$(ssh-agent -s)"
ssh-add ~/.ssh/id_ed25519
cat ~/.ssh/id_ed25519.pub
git remote set-url origin git@github.com:antoine-frot/Useful_scripts

Copy ~/.ssh/id_ed25519.pub to your github ssh keys.