Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Extend available set of VASP output classes #28

Open
14 tasks
astamminger opened this issue Aug 26, 2022 · 0 comments
Open
14 tasks

Extend available set of VASP output classes #28

astamminger opened this issue Aug 26, 2022 · 0 comments
Labels
good first issue Good for newcomers scope/data type/enhancement Enhancements of already present features

Comments

@astamminger
Copy link
Collaborator

In the current state direct access to the VASP output classes, offered by pymatgen, is only implemented for parts of the offered classes via the data classes implemented by the plugin. For all other output file types the VaspGenericData class is used, which only stores the plain file contents and nothing more. It would make sense to extend the available set of output classes in the plugin to allow for direct access to all classes provided by the pymatgen package, i.e.

  • Vasprun (vasprun.xml)
  • BSVasprun (vasprun.xml, add option to return BSVasprun to regular VaspVasprunData class)
  • Locpot (LOCPOT)
  • Chgcar (CHGCAR)
  • Elfcar (ELFCAR)
  • Procar (PROCAR)
  • Oszicar (OSZICAR)
  • Xdatcar (XDATCAR)
  • Dynmat (DYNMAT)
  • Wavecar (WAVECAR)
  • Eigenval (EIGENVAL)
  • Wavederf (WAVEDERF)
  • Waveder (WAVEDER)
  • Wswq (WSWQ)
@astamminger astamminger added type/enhancement Enhancements of already present features scope/data good first issue Good for newcomers labels Aug 26, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
good first issue Good for newcomers scope/data type/enhancement Enhancements of already present features
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@astamminger