Logan Lang

> I don't see a way to convert from the. jl representations in the projwfc output and spin projections, but maybe I tried to do this in the past. I...

I am working on this now. I'll let you know.

Hey @recohen, I reviewed your calculation and fixed the index error — the fix has been pushed to `main`. While checking, I also noticed a few other issues in your...

Hi Ron, Thanks for clarifying. I was initially confused by the comment that `nscf` doesn't work, since that's the standard way to get a well-resolved density of states after an...

Hey @recohen, I just finished the quantum espresso parser rewrite and merged it into the main branch. You can test it out with ```python pip uninstall pyprocar pip install --pre...

Yep! So those are the files are the ones you need. rw-r--r-- 1 rcohen domain users 171616 Jul 28 10:43 'pdos.dat.pdos_atm#13(C)_wfc#1(s_j0.5)' -rw-r--r-- 1 rcohen domain users 261510 Jul 28 10:43...

That does not appear to be the new version ```python pip uninstall pyprocar pip install --pre pyprocar ``` the version should be `pyprocar==6.5.1.dev63`

The issue might be how the calculation type is being detected. The parser infers whether it's a Density of States (DOS) or a band structure calculation by looking for the...

Can you share the compressed calculation directory? Can you also provide the debug logging as well? ```python import logging logger = logging.getLogger("pyprocar") logger.setLevel(logging.DEBUG) ```

So I got the following zip file: PYPROCAR-20250807T181127Z-1-001.zip: - deepseek_latex_20250807_1598c6.pdf - deepseek_latex_20250807_c6edcc.pdf - FMSOK666nosymHSE06.tar.gz - scf.in - scf.out - projwfc.in - projwfc.out - dos.in - projwfc.out - FMSOK666nosymHSE06xml.tar.gz - pwcf_out...