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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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Lint #9

Closed madreher closed 1 month ago

madreher commented 1 month ago

Add a lint check when doing a pull request.

THIS IS A TEST

github-actions[bot] commented 1 month ago

Coverage report

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FileStatementsMissingCoverageCoverage
(new stmts)		Lines missing
  python/lammpsinputbuilder
  extensions.py 25, 67, 121, 174, 209, 219, 246, 253-256, 259-261
  fileio.py 30-31, 34, 37, 43, 46, 49-50, 53-54, 57, 60, 116, 140, 148, 156-160, 170-173, 203, 218, 239, 248, 266, 294, 329, 339, 345
  group.py 49, 68, 100, 123, 185, 197, 219-220, 229, 232, 240-242, 266, 272, 284, 292, 298
  instructions.py 29, 44, 57, 84, 95, 132, 145, 234, 295-299, 304-313, 339
  integrator.py 50, 83, 156, 193, 273, 283, 288, 293
  quantities.py 85, 105, 115, 132, 142, 162, 173, 190, 200, 220, 230, 246, 256, 273, 283
  section.py 20, 24-25, 29-30, 34, 43, 53, 62-67, 71-107, 113-150, 180-185, 189-208, 213-217, 222-226, 246, 251, 279, 284, 292, 299-301, 305-311, 316-323
  typedmolecule.py 42-47, 68, 71, 78, 82, 109, 118, 120, 129, 141, 144-149, 157-158, 173, 182, 207-210, 231, 249, 294
  types.py 19-26, 32-39, 56-61, 68-71, 85-91, 103, 106, 125, 138
  workflow_builder.py 23, 28, 36
  python/lammpsinputbuilder/loader
  extension_loader.py 3-30
  fileio_loader.py 3-31
  group_loader.py 3-33
  instruction_loader.py 26, 29
  integrator_loader.py 3-31
  section_loader.py 3-32
  typedmolecule_loader.py 3-27
  python/lammpsinputbuilder/utility
  model_to_data.py 34, 55, 58-61, 67-68, 130, 157, 182, 213-217, 231, 237-248
Project Total  

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