Download the Si_phononwebsite.json file on your local machine and upload it on the following website to display the atomic displacents associated to the phonon modes: http://henriquemiranda.github.io/phononwebsite/phonon.html
This example shows how to build a very simple Flow for the structural relaxation of SiC. One could use a similar logic to perform multiple relaxations with different input parameters…
If not already running, start MongoDB (if your MongoDB is hosted and maintained externally, follow the note below regarding lpad init):
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``` python
# !lpad init
```
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``` python
!cat~/.fireworks/my_launchpad.yaml
```
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Reset/Initialize the FireWorks database (the LaunchPad):
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``` python
!echo'y'|lpadreset
```
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## Add a Workflow
There are many ways to add Workflows to the database, including a Python API. Let’s start with an extremely simple example that can be added via the command line:
This added a two-job linear workflow. The first jobs prints hello to the command line, and the second job prints goodbye. We gave names (optional) to each step as “hello” and “goodbye”. We named the workflow overall (optional) as “test_workflow”.
We get back basic information on our workflows. The second step “goodbye” is waiting for the first one to complete; it is not ready to run because it depends on the first job.
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## Run all Workflows
You can run jobs one at a time (“singleshot”) or all at once (“rapidfire”). Let’s run all jobs:
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``` python
!rlaunch--silencerrapidfire
```
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Clearly, both steps of our workflow ran in the correct order.
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Let’s again look at our workflows:
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``` python
!lpadget_wflows-ntest_workflow-dmore
```
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FireWorks automatically created launcher_ directories for each step in the Workflow and ran them. We see that both steps are complete. Note that there exist options to choose where to run jobs, as well as to tear down empty directories after running jobs.
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## Launch the web GUI
open: http://localhost:8888/fireworks
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## Python code
The following Python code achieves the same behavior:
In the code above, the `{fw1:fw2}` argument to Workflow is adding a dependency of fw2 to fw1. You could instead define this dependency when defining your FireWorks:
