vasppy
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bjmorgan
A Python suite for manipulating VASP input and output
`Doscar.tdos` dataframe is mislabeled (possibly incorrect) when setting `ispin=1`. For the same vasp calculation with ISPIN = 2 and ISPIN = 1, these are the dataframes returned by vasppy 
The `potcar_spec()` function in `summary.py` currently returns a dictionary of {name, md5_hash}. This does not work as expected when the same species appears more than once in the `POTCAR` file....
The DOSCAR class currently raises an error for DOSCAR files that do not include pDOS data. e.g. https://github.com/bjmorgan/vasppy/issues/13 It would be helpful if the parser checks whether there is pDOS...
Thank you for your hard work to develop such good software. Can you provide some examples or scripts on how to use vasppy? Because I am not very familiar with...
Thanks for the python interface! In procar.py, I would suggest replacing this: regex = re.compile( 'k-point\s+(\d+)\s*:\s+([- ][01].\d{8})([- ][01].\d{8})([- ][01].\d{8})\s+weight = ([01].\d+)' ) ...with this... regex = re.compile( 'k-point\s+(\d+)\s*:\s+([- ][01].\d+)([- ][01].\d+)([-...
Hi Ben, Sorry the weird start off. The vasppy rdf indexing gives the `any()/all()` if you use numpy arrays. Strictly this isn't a bug but it causes slight issues with...
