Issues

• Consecutive VASP optimizations fail when restart XYZ contains nbands

  zadorlab/pynta#90 · Filter by author seungchanghan opened on Aug 3, 2026
  2

• Include site ID and counting in site_density calculation.

  zadorlab/pynta#85 · Filter by author tdprice-858 opened on Aug 14, 2025

• Add code to check whether the low frequency or small imaginary frequencies for an adsorbate actually correspond to a frustrated translation or possibly a rotor.

  zadorlab/pynta#83 · Filter by author tdprice-858 opened on Aug 8, 2025

• Metal Attribute Used to Identify Covalent Radii in Adsorbate Bond Length Prediction

  zadorlab/pynta#81 · Filter by author mjohnson541 opened on Jul 22, 2025

• Clean up postprocessing

  zadorlab/pynta#80 · Filter by author tdprice-858 opened on Jul 20, 2025
  1

• Setting initial magnetic moments (eg. for Fe?)

  zadorlab/pynta#78 · Filter by author rwest opened on Jul 8, 2025
  1

• Fix condition for using 2D gas for adsorbate thermochemistry.

  zadorlab/pynta#77 · Filter by author tdprice-858 opened on Jun 29, 2025

• Check workflow name is unique when starting run

  zadorlab/pynta#40 · Filter by author mjohnson541 opened on Mar 15, 2024