madreher / LammpsInputBuilder

LammpsInputBuilder (or LIB) is a Python library designed to generate Lammps inputs from a molecular model, a forcefield, and a high-level definition of a simulation workflow.
MIT License
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Pydantic model #16

Closed madreher closed 1 month ago

madreher commented 1 month ago

Add a Pydantic model to check that input json are valid.

github-actions[bot] commented 1 month ago

Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)
Lines missing
  python/lammpsinputbuilder
  extensions.py
  fileio.py
  group.py
  instructions.py
  integrator.py
  quantities.py
  section.py
  typedmolecule.py 144-146, 158, 183
  types.py
  version.py 11, 14
  workflow_builder.py 98, 102, 106, 109, 113, 117, 120
  python/lammpsinputbuilder/loader
  extension_loader.py
  fileio_loader.py
  section_loader.py 23
  python/lammpsinputbuilder/model
  base_model.py
  extension_model.py
  fileio_model.py
  group_model.py
  instruction_model.py
  integrator_model.py
  quantity_model.py
  section_model.py
  template_model.py
  typedmolecule_model.py
  workflow_builder_model.py
Project Total  

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