cmselemental 0.2.0

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CMSElemental

A python package which provides data models & tools for the Computational Molecular Sciences (CMS). CMSElemental provides:

• Pydantic models:

  • Base models: primarily ProtoModel, a subclass of the pydantic BaseModel, which provides commonly used methods in CMS for data parsing, validation, and serializatio>
  • Procedure models: for storing generic intput/output data associated with CMS procedures.
  • Common models: a miscellaneous collection of frequently used models in CMS.

• File I/O methods:

  • JSON: support for JSON schema (draft-07).
  • YAML: support for YAML 1.1 (PyYAML) and 1.2 (ruamel.yaml).
  • MessagePack: support for the msgpack data format.
  • HDF5: support for HDF5 file schema and the HDF5-JSON specification.