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Learn molecular simulations, hands-on in Python!

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learnmolsim

Learn molecular simulations, hands-on in Python!

Getting started

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!

First step

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.

Moving forward

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!

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