AtomDB
0.0.1

Introduction

  • About
  • License
  • Citing AtomDB
  • Code of Conduct

User Documentation

  • Installation
  • Setup
  • Tutorials
    • Getting Started
      • Requirements
      • Script usage
      • Atom-DB as a Python library
        • Loading/Dumping Data
        • Getting Atomic Properties
    • Promolecule properties
      • Building a promolecule
      • Extensive (global) properties
      • Extensive (local) properties: density properties
        • Visualizing density properties
      • Intensive properties
      • Promolecule with floating point charges and/or multiplicities
    • Non Covalent Interactions from Promolecular Densities
      • Packages install for Google Colab

API Reference

  • atomdb
    • atomdb package
      • Subpackages
        • atomdb.datasets package
      • Submodules
        • atomdb.periodic module
        • atomdb.promolecule module
        • atomdb.species module
        • atomdb.utils module
        • atomdb.version module
      • Module contents
AtomDB
  • atomdb

atomdb

  • atomdb package
    • Subpackages
      • atomdb.datasets package
        • Subpackages
        • Module contents
    • Submodules
      • atomdb.periodic module
        • setup_element()
        • read_csv()
        • get_data()
        • get_info()
        • indent_lines()
        • make_property()
        • Element
        • element_number()
        • element_symbol()
        • element_name()
      • atomdb.promolecule module
        • Promolecule
        • make_promolecule()
      • atomdb.species module
        • default_required()
        • default_vector()
        • default_matrix()
        • scalar()
        • spline()
        • DensitySpline
        • JSONEncoder
        • SpeciesData
        • Species
        • compile()
        • dump()
        • load()
        • datafile()
        • raw_datafile()
      • atomdb.utils module
        • DEFAULT_DATASET
        • DEFAULT_DATAPATH
        • DEFAULT_REMOTE
        • MODULE_DATAPATH
        • HDF5_NIST_FILE
        • MULT_TABLE_CSV
        • ANGSTROM
        • AMU
        • CMINV
        • EV
        • NEWLINE
        • make_mult_dict()
        • MULTIPLICITIES
        • generate_mult_csv()
      • atomdb.version module
        • version
    • Module contents
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