v0.0.3-beta
·
87 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_dirfolder; - The Tools.elements_dict module has new features:
full_nameatomic_numberatomic_masspolarizabilitypauling_electronegativitythermo_electronegativitymulliken_electronegativitysanderson_electronegativityallen_electronegativityghosh_electronegativitymartynov_batsanov_electronegativityatomic_radiuscovalent_radiusvdw_radius
- The Tools now has the capability to save in the qe format
- Tools.get_kgrid now returns integers
- The
gjfnow arejsonfiles, as a result of #4, #33, #28 printandreprmethods are implemented- SMILES codes are available on
BuildingBlock.smiles - Save functios were remodeled. Now it is possible to use
BuildingBlock.save()andReticulum.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