Learn molecular simulations, hands-on in Python!
First, you need to get a copy of this repository. It has been configured as a template so that you can make a copy for yourself. (In a collaborative project, you might instead fork it so that you can contribute back using a pull request.) To make a copy of the template, click the Use this template button and add it to your GitHub account. Then, clone your repository to your computer:
git clone https://github.com/<myaccount>/learnmolsim.git
cd learnmolsim
All code should be run with Python 3. You can get a good working installation for scientific computing using a distribution like Anaconda, or you can use the one supplied by your system. There are different ways to manage packages, but for generality, I will use Python's virtual environments with pip.
From the project directory, run:
python3 -m venv env
source env/bin/activate
pip3 install -r requirements.txt
Don't forget to run activate
the next time you want to use this environment.
You can configure a comparable environment with conda if you prefer!
With your environment set up, you should build the documentation that comes with this project. From the project directory:
cd doc
make html
You can then open build/html/index.html
with your browser.
Read the introduction in the generated documentation, run the included unit tests from the project directory, and then start to code up the missing components!