Aakash Ashok Naik
Aakash Ashok Naik
Added the bonding-antibonding percentages as edge properties. The integral values obtained, however, don't match very well. So I still need to recheck. If you spot any error when reviewing, I...
Added test case for `graph` module . Let me know if any further changes are needed. Tests failed because current pymatgen release does not have bond_label key in `sg` object
Thanks @schroedingercode !!
Will work on this soon!
Hi @JaGeo, let me know if anything more needs to be added or modified here. 😄
> Hi @naik-aakash , how does the test coverage currently look like and how diverse were the structures you tested the code on so far? Hi @JaGeo , test coverage...
# Todo - [x] Test diverse structure types
Hi @JaGeo, this PR could also be reviewed and merged
@JaGeo, I have made the suggested changes. In the following days, I will try to make changes in pymatgen to switch to any icoxxlist as a base file for neighbor...
Hi @JaGeo , here as well issues seem to be resolved so this could be merged