Setting up development environment
I generally followed a blog post of Dr. Xiao Wang but made a few tweaks. We will use MacOS in the following but I will mark the must with asterisks in case you are running Linux.
If you use a Mac, please check here for awesome MacOS software and here for setting up a development environment.
Developer Setup
Apple’s integrated development environment. [Official Website]
The Missing Package Manager for macOS (or Linux). [Official Website] [Mirrors Setup]
A nice terminal emulator. [Official Website]
A delightful, open source, community-driven framework for managing your Zsh configuration. [Official Website]
I forget which tutorial I was following back then, but here might be a good start.
A distribution of the Python and R programming languages for scientific computing. Please install the latest version with Python 3. [Official Website]
A light-weight source-code editor. [Official Website]
Several plugins are needed in order to make it a helpful IDE.
Several nice integrated development environments. We will only download PyCharm and CLion, although you should be able to obtain the entire toolbox by applying for an academic license. [Official Website]
A distribution of vim plugins and resources for Vim by Steve Francia. [GitHub Page]
Quantum Chemistry
An ab initio computational chemistry package originally written by the research group of Henry F. Schaefer.
A Psi4 plugin that focuses on multireference methods.
An ab initio computational chemistry program natively implemented in Python.
A quantum chemistry software package known for its multiconfigurational features.
Visualizing Chemistry
An advanced molecule editor and visualizer.
A molecular modelling and visualization computer program.
An open source but proprietary molecular visualization system. You can either sign up for the academic version or install it via Homebrew.
Reference Managers
A free reference manager. I am currently stuck with this.
Another free reference manager.
A reference manager now charged annually. I used to enjoy Papers 3 a lot, but not anymore for the latest ReadCube Papers.
A widely used reference manager. You should be able to get one via BNU license.
Publishing Papers
A software system for document preparation. For Mac users, please install MacTex, which contains Tex Live (back end) and TexShop (front end).
A plotting library for Python, which will be used to generate an almost good-to-go figure for publication. It should be automatically available if Anaconda is installed.
A vector graphics editor and design program. We will use this program to polish our figures for publication. Please access via BNU license.
To buy a student version: Link
A free and open-source vector graphics editor used to create vector images.