Installing FireWorks

Note

We suggest that you use Python 2.7.3 or higher, especially in production. There is a bug in Python 2.7.2 that could affect FireWorks (although we haven’t seen any problems yet). As of FireWorks v0.7, Python 3.3 and higher should also work.

Install MongoDB

FireWorks requires a single MongoDB instance to store and access your workflows. You can either install MongoDB yourself and run/maintain the server, or use a cloud provider (which often provide for small amounts of data for free). For testing things out locally, running MongoDB yourself and on your local machine may be your best bet. For production, or for running on supercomputing centers on which you are unable to install MongoDB, you likely want to use a cloud service provider. You could also maintain your own MongoDB server or contact your sysadmin for help.

To install MongoDB locally, follow the instructions at MongoDB.

To access via a cloud provider, you might try mLab or search for a different one. If you are using mLab, here are a few notes:

  • Set up an account via the mLab web site instructions. When asked to pick a server type (e.g. Amazon, Google, etc) you can just choose free option of 500MB. This is more than enough to get started.
  • mLab will ask you to create a database; any name is fine, but make sure you write down what it is.
  • After creating a database, note that you’ll need to create at least one database user in order to access the database.
  • You can test your database connection using MongoDB’s built-in command line tools. Or, you can continue with FireWorks installation and subsequently the tutorials, which will test the database connnection as part of the procedure.

Preparing to Install FireWorks (Python and pip)

To prepare for installation, you should:

  1. Install Python - either Python 2.7+ or Python 3 should work.
  2. Install pip, if not already packaged with your system (this sometimes comes bundled with your Python install). This will allow you to download required dependencies.

Tip

if you have easy_install configured, e.g. through setuptools, you should be able to install pip using the command easy_install pip. You should make sure that setuptools is installed using the proper Python version and probably without the --user option if running ez_setup.py.

Virtualenv installation option

Virtualenv is a tool that allows you to separate your FireWorks installation from your other Python installations. For example, you might want to use Python 2.7 for FireWorks, but Python 3+ for other Python codes you’re interested in using. Or, you might have different versions of Python libraries supporting FireWorks and your other installations. This is often the case on shared machines. if you’re interested in this option, you might consider a virtualenv install. Otherwise, just follow the installation instructions below. A simpler option to setting up virtualenv that accomplishes some of the same goals is to use the --user flag when running python setup.py develop in the the Git version of installation (see Installation Method 2).

Installation Method 1: Use Pip

The easiest way to install FireWorks is to simply run a one-liner in pip. The downside of this method is that it is more difficult to view and edit the source code.

  1. To install, simply type:

    pip install FireWorks
    pip install matplotlib  # (only needed for seeing visual report plots in web gui!)
    pip install paramiko  # (only needed if using built-in remote file transfer!)
    pip install fabric  # (only needed if using daemon mode of qlaunch!)
    pip install requests  # (only needed if you want to use the NEWT queue adapter!)
    # follow instructions to install argcomplete library if you want auto-complete of FWS commands
    

    Note

    If you are getting permissions error, you might include the --user option, i.e., pip install --user FireWorks. Another option is invoking administrator access, e.g., sudo pip install FireWorks.

    Note

    If installation fails with a message like “error: can’t copy ‘XXXXX’: doesn’t exist or not a regular file”, try updating pip via pip install --upgrade pip.

  2. Separately, you can download the Firework tutorial files if you plan on going through the tutorials. You can download these from the FireWorks Github page. All you need is the fw_tutorial directory, but it might be easiest to download the entire source and just copy the fw_tutorial directory somewhere else.

  3. If you want, you can test connection to a remote server (see instructions below)

Installation Method 2: Use Git to install in developer mode

The most comprehensive way to install FireWorks is in ‘developer mode’, which will allow you to easily view and modify the source code and fork the repo for development purposes. However, this method requires setting up an account on GitHub and properly setting up SSH keys.

  1. Install git, if not already packaged with your system. This will allow you to download the latest source code.

  2. Run the following code to download the FireWorks source:

    git clone git@github.com:materialsproject/fireworks.git
    

    Note

    Make sure you have an account on GitHub set up, and have associated your SSH key on your computer with your GitHub account. Otherwise you might get a cryptic Permission denied (publickey) error. Help on ssh keys can be found here.

  3. Navigate inside the FireWorks directory containing the file setup.py:

    cd fireworks
    
  4. Run the following command (you might need administrator privileges, so pre-pend the word ‘sudo’ as needed):

    python setup.py develop
    
  5. Install optional dependencies using pip with the following commands (with administrator privileges):

    pip install paramiko  # (only needed if using built-in remote file transfer!)
    pip install fabric  # (only needed if using daemon mode of qlaunch!)
    pip install requests  # (only needed if you want to use the NEWT queue adapter!)
    # follow instructions to install argcomplete library if you want auto-complete of FWS commands
    

Run unit tests

  1. Staying in the directory containing setup.py, run the following command:

    python setup.py test
    
  2. Ideally, a printout should indicate that all tests have passed. If not, you might try to debug based on the error indicated, or you can let us know the problem so we can improve the docs (see Contributing / Contact / Bug Reports).

  1. If you want, you can test connection to a remote server (see instructions below)

Updating an existing FireWorks installation

If you want to update an existing FireWorks installation and used the simple pip install (Method 1), just run:

pip install --upgrade FireWorks

If you installed FireWorks in developer mode:

  1. Navigate inside your FireWorks source directory containing the file setup.py (you can type lpad version to tell you where this is).

  2. Run the following commands:

    git pull
    
    python setup.py develop
    
    python setup.py test
    

Note

You can use the command python setup.py develop --user if you want to only install FireWorks for the local user

Testing connection to a remote server

We’ve set up a test database to see if you can connect to it.

  1. Create a file called my_launchpad_testing.yaml and put the following contents inside:

    host: ds049170.mongolab.com
    port: 49170
    name: fireworks
    username: test_user
    password: testing123
    
  2. Execute the command:

    lpad -l my_launchpad_testing.yaml get_wflows
    
  3. If successful, you should see a couple of results:

    [
        {
            "name": "Tracker FW--1",
            "state": "READY",
            "states_list": "REA",
            "created_on": "2014-10-27T15:00:25.408000"
        },
        {
            "name": "Tracker FW--2",
            "state": "READY",
            "states_list": "REA",
            "created_on": "2014-10-27T15:00:25.775000"
        }
    ]
    

Note that this is a read-only testing database. You can’t run, add, or modify workflows - you’ll only be able to do that on your own MongoDB setup.