Naming workflows

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Why are there naming rules?

Naming your new workflow is an important step in Simmate.

Features (such as the website interface) require that workflow names follow a certain format because this let's us do things such as determine where we can find your new workflow in the website interface. We follow a set of rules to arrive at workflow names like relaxation.vasp.mit.

For example, here's how a workflow name looks in different contexts:

readable namewebsite urlpython class name

static-energy.vasp.matproj

https://simmate.org/workflows/static-energy/vasp/matproj

StaticEnergy__Vasp__Matproj

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Overview of naming conventions

Simmate's naming conventions involves 3 parts:

1. The type of analysis the workflow is doing
2. The "app" (or program) that the workflow uses to run
3. A unique name to identify the settings used

Examples for each part would be:

1. relaxation, static-energy, dynamics, ...
2. vasp, abinit, qe, deepmd, ...
3. jacks-test, matproj, quality00, ...

Together, an example workflow names would be:

• relaxation.vasp.jacks-test
• static-energy.abinit.matproj
• dynamics.qe.quality00

When converting this to our workflow name in python, we need to replace periods with 2 underscores each and convert our words to pascal case. For example, our workflow names become:

• Relaxation__Vasp__JacksTest
• StaticEnergy__Abinit__Matproj
• Dynamics__Qe__Quality00

Warning

Capitalization is very important here so make sure you double check your workflow names.

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Trying it out in python

Now let's test this out in python using a similar workflow name:

from simmate.engine import Workflow

class Example__Python__MyFavoriteSettings(Workflow):
    pass  # we will build the rest of workflow later

# These names can be long and unfriendly, so it can be nice to
# link them to a variable name for easier access.
my_workflow = Example__Python__MyFavoriteSettings

# Now check that our naming convention works as expected
assert my_workflow.name_full == "example.python.my-favorite-settings"
assert my_workflow.name_type == "example"
assert my_workflow.name_app == "python"
assert my_workflow.name_preset == "my-favorite-settings"

You now have a ready-to-use workflow name!

Tip

assert effectively means "make sure this statement returns True". It's frequently used by python coders to make sure their code works as expected.

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