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SDP.md

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Software Development Plan (SDP)

  • Add GemNet from original implementation.
  • Make flexible charge option in kgcnn.molecule.convert .
  • Test and improve code for kgcnn.crystal .
  • Make pretty loop update in kgcnn.datasets .
  • Rework and simplify training scripts.
  • Add graph preprocessor from standard dictionary scheme also for crystal and molecule .
  • Rework and clean base layers.
  • Add a properly designed transformer layer in kgcnn.layers .
  • Add an element-wise loader for Graphlist apart from tensor files. Must change dataformat for standard save.
  • Make a tf_dataset() function to return a generator dataset from Graphlist .
  • Add JARVISDataset . There is already a (yet not fully) port for kgcnn .
  • Add package wide Logger Level to change.
  • Training scripts need all seed for maximum reproducibility.