Will Laderer

I have encountered a similar problem on line 4345 of the vasp outputs.py module. I have explicitly included the correct precision and vasp binary type (accurate, ncl). The incar that...

It seems that they have another repository titled pyprocar2 with the built in datatypes that you used. It resolved the conversion issue, but not the indexing issue when parsing the...

Hi Logan and Aldo, Thank you for the updates and the hard work on the suite. It's a brilliant accomplishment. Best, Will On Wed, Mar 15, 2023 at 10:25 AM...

I think it is best to consider that once you get to this kind of granularity of equivalence, the deviations in total energies may be below the threshold of chemical...

No errors were found after commenting out the following lines (starting at 4345) ```python if len(self.Gpoints[ink]) != nplane and 2 * len(self.Gpoints[ink]) != nplane: raise ValueError( f"Incorrect {vasp_type=}. Please open...

This is not an issue with pyprocar, but an issue with python versioning/environment. To troubleshoot, you want to check the output of ```bash pip list ``` Which you can type...

I had the same issue ``` Line_mode KPOINTS file 40 Line_mode Reciprocal 0.0 0.0 0.0 ! \Gamma 0.5 0.0 0.0 ! L 0.5 0.0 0.0 ! L 0.6617635079093097 0.3382364920906903 0.0...

Just to aid in diagnosing this, the relevant output is the following ``` /home/wladerer/.venv/base/lib/python3.10/site-packages/pymatgen/io/cif.py:1285: UserWarning: Issues encountered while parsing CIF: 3 fractional coordinates rounded to ideal values to avoid issues...

I tried following your procedure and could not convert the file using ASE 3.23 ``` File "/home/wladerer/.local/lib/python3.10/site-packages/ase/spacegroup/spacegroup.py", line 876, in spacegroup_from_data spg = Spacegroup(symbol, None, datafile) File "/home/wladerer/.local/lib/python3.10/site-packages/ase/spacegroup/spacegroup.py", line 132,...