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  • License: BSD-3-Clause
  • Author: MolSSI
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Project description

CMSElemental

CI codecov Language grade: Python

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.

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  • License: BSD-3-Clause
  • Author: MolSSI
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0.2.0

v0.1.0

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