Walser52

I was looking for something more automated. I'm new to HTML so what I say might be total nonsense. Nevertheless, I can create a navigation bar at the top and...

Yes, I think that's good. As for `vasprun.xml`, I suggest we change it to match `xml` extension instead, because that would cover all codes. The current Espresso implementation is contingent...

The filename `vasprun.xml` is hard coded at places. QE also generates `xml` files as do other codes. Is there a reason for matching looking for the entire `vasprun.xml` filename or...

Oh, okay. To maintain logical consistency across classes, I was using `espresso.xml` as my default filename even though that's not the default that QE uses and users specify their own...

So I think the QE `DefectsParser` is ready. I need to cross-check the eFNV corrections because unlike VASP, QE doesn't write them by default. We can merge the pull request...

If it's supposed to be `relax` then we need to change the code. The `relax` output does not write `"CELL_PARAMETERS (angstrom)"` between `"Begin final coordinates"` and `"End final coordinates"`: ```...

Come to think of it there are other issues with this. I am trying to develop both `shakenbreak` and `doped` for espresso. Is someone actively working on this that we...

Yes, that is the io package that I use (and plan to use) but I don't know what shortcomings it might have. They have an xml file parser which gives...

Take your time. I started giving my complete data and noticed a few bugs but they are confined to the bits that I implemented. Hopefully will keep ironing those out...

I've actually found a bug or two since. Haven't had a chance to push those. I'll try to make the fixes. A little new to this stuff so you'll have...