v0.0.3-beta
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 arejson
files, as a result of #4, #33, #28 print
andrepr
methods 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