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Handler for Vasp: WARNING: PSMAXN for non-local potential too small

vasprelates to simmate.apps.vasprelates to simmate.apps.vasp

Status: Open.

#760 In jacksund/simmate;

· SWeav02 opened on Apr 21, 2025

Update Grid Class from_file method

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

baderrelates to simmate.apps.baderrelates to simmate.apps.bader

Status: Open.

#712 In jacksund/simmate;

· SWeav02 opened on Jan 24, 2025

Move from Henkelman Bader to PyBader

baderrelates to simmate.apps.baderrelates to simmate.apps.bader

Status: Open.

#711 In jacksund/simmate;

· SWeav02 opened on Jan 23, 2025

provide executable distributions

frameworkrelates to the core simmate frameworkrelates to the core simmate framework

Status: Open.

#653 In jacksund/simmate;

· jacksund opened on May 3, 2024

add utils to generate and update fixtures for dev work

frameworkrelates to the core simmate frameworkrelates to the core simmate framework

Status: Open.

#644 In jacksund/simmate;

· jacksund opened on Apr 10, 2024

improve badelf and warren_lab testing

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

bugSomething isn't workingSomething isn't working

warren_labrelates to simmate.apps.warren_labrelates to simmate.apps.warren_lab

Status: Open.

#584 In jacksund/simmate;

· jacksund opened on Jan 4, 2024

properly handle warnings in badelf

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

bugSomething isn't workingSomething isn't working

Status: Open.

#566 In jacksund/simmate;

· jacksund opened on Dec 28, 2023

<code>Grid</code> class should integrate with <code>VolumeData</code> classes of pymatgen

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

baderrelates to simmate.apps.baderrelates to simmate.apps.bader

Status: Open.

#565 In jacksund/simmate;

· jacksund opened on Dec 28, 2023

original badelf workflows need to be renamed or deprec

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

Status: Open.

#563 In jacksund/simmate;

· jacksund opened on Dec 28, 2023

merge <code>BadElfAnalysis</code> table into <code>PopulationAnalysis</code> table

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

Status: Open.

#559 In jacksund/simmate;

· jacksund opened on Dec 28, 2023

deprec <code>RelaxationRelaxationStaticBase</code> in favor of <code>Relaxation__Vasp__Staged</code>

frameworkrelates to the core simmate frameworkrelates to the core simmate framework

Status: Open.

#558 In jacksund/simmate;

· jacksund opened on Dec 28, 2023

BadElfAnalysis classification as PopulationAnalysis

badelfrelates to simmate.apps.badelfrelates to simmate.apps.badelf

Status: Open.

#557 In jacksund/simmate;

· jacksund opened on Dec 28, 2023