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Workflows naming conventions

Naming conventions

Every workflow name follows the type.app.preset format:

Component Description Examples
type Defines the type of analysis the workflow carries out relaxation, static-energy, dynamics
app Denotes the third-party software used by the workflow vasp, abinit, qe, deepmd
preset Gives a unique identifier for the settings applied matproj, quality00, my-test-settings

Example

Using static-energy.vasp.matproj as an example...

  • type = static energy (performs a single point energy calculation)
  • app = vasp (uses VASP for energy calculation)
  • preset = matproj (implements "Materials Project" settings)

Format in different contexts

Here are several ways workflow names can be represented:

  • Basic text: type.app.preset
  • Python class name: Type__App__Preset
  • Website URL: https://simmate.org/workflows/{TYPE}/{APP}/{PRESET}

When converting a workflow name from basic text to Python, periods should be replaced with double underscores (__) and phrases should be converted to pascal case. The placement of hyphens (-) is determined by capital letters.

Example

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