Welcome

Welcome and thank you for participating in the Materials Informatics Workshop. I look forward to meeting all of you for an exciting two days.

One of the main objectives of the workshop is to provide hands-on tutorials on the use of the Materials Project software stack for materials analysis and automation. For these sessions, it would be extremely helpful if you already have the right equipment set up prior to the workshop. Below are some instructions for setting up your laptop prior to the workshop.

Required equipment

• Laptop with functioning Wi-Fi connection.
• OS should be reasonably modern and updated. Ideally, latest versions of Windows, Mac or Linux OS, but slightly older versions should also be fine.

Materials Project Account and API key

1. Go to https://materialsproject.org in your browser.

2. Sign up for a free account if you do not already have one.

3. Login to the Materials Project.

4. Go to your Materials Project dashboard.

5. Click "Generate API key" and copy down the API key. You will be using it to query the Materials Project for data.

Using Binder

For this second workshop, I have decided to use binder, which allows you to run all the code examples without having to install anything on your machine. Click the icon below to get started.

Setting up your own machine

If you prefer to run the examples from your machine, or you want to use pymatgen and all the code on a more permanent basis, you can set up your machine as follows:

1. Go to https://conda.io/miniconda.html in your browser. Download and install the appropriate version of Python 3+ miniconda for your operating system. Detailed installation instructions can be found here for all OSes.

2. Open up an Anaconda terminal (if you are on Windows) or simply a terminal (Mac or Linux). Create an environment for this workshop as follows:

   conda create --name MIWorkshop --yes python=3.7

   An environment is an isolated box in which you can work on things without affecting the rest of your machine. It is also easy to start over if you make any mistakes. More information can be found here

3. Go into the new conda environment.

   On Windows:

   activate MIWorkshop

   On Mac/Linux:

   source activate MIWorkshop

4. Install some common scientific Python packages and tools from Anaconda cloud.

   conda install --yes numpy scipy matplotlib sympy pandas requests jupyter git pymongo

5. Install pymatgen from the matsci channel.

   conda install --yes --channel matsci pymatgen

6. Check that you have installed everything correctly by typing:

   python -c "import pymatgen; print(pymatgen.__version__)"

   You should see something like "2018.11.6" or similar in your terminal.

7. Clone the Github repository for this workshop by doing:

   git clone https://github.com/shyuep/miworkshop.git

8. Add your Materials Project API key to your configuration file by typing

   pmg config --add PMG_MAPI_KEY "<type in your API key from Materials Project>"

9. You may exit your environment by typing:

   On Windows:

   deactivate MIWorkshop

   On Mac/Linux:

   source deactivate

Starting a new session

1. Open up an Anaconda terminal (if you are on Windows) or simply a terminal (Mac or Linux).

2. Activate your environment.

   On Windows:

   activate MIWorkshop

   On Mac/Linux:

   source activate MIWorkshop

3. Go to the cloned repo and notebooks directory.

   cd miworkshop
   cd notebooks

4. Start the Jupyter notebook.

   jupyter notebook

5. Go to http://localhost:8888 in your browser.