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v0.0.3-beta

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@lipelopesoliveira lipelopesoliveira released this 25 Apr 18:19
· 73 commits to master since this release

This PR adds some updates and improvements into the code.

List of changes:

  • Now the building block file structures are saved in the save_dir folder;
  • The Tools.elements_dict module has new features:
    • full_name
    • atomic_number
    • atomic_mass
    • polarizability
    • pauling_electronegativity
    • thermo_electronegativity
    • mulliken_electronegativity
    • sanderson_electronegativity
    • allen_electronegativity
    • ghosh_electronegativity
    • martynov_batsanov_electronegativity
    • atomic_radius
    • covalent_radius
    • vdw_radius
  • The Tools now has the capability to save in the qe format
  • Tools.get_kgrid now returns integers
  • The gjf now are json files, as a result of #4, #33, #28
  • print and repr methods are implemented
  • SMILES codes are available on BuildingBlock.smiles
  • Save functios were remodeled. Now it is possible to use BuildingBlock.save() and Reticulum.save() to save the structures;
  • New linear building blocks were added as a result of #29
  • Add new building blocks with carbenes as result of #34
  • Change the Building Blocks symbols as result of #36