materialsproject/pymatgen-analysis-defects

Issues

• Kumagai/eFNV Correction?

  #47 opened 2 years ago by kavanase
  12

• FormationEnergyDiagram() in thermo module breaks for single-element systems

  #125 opened 9 months ago by kinziefarnell
  6

• [Bug]: Incorrect formation energies in FormationEnergyDiagram

  #164 opened 9 months ago by kayahans
  2

• [Feature Request]:

  #170 opened 9 months ago by msehabibur
  4

• LICENSE oopsies

  #174 opened 9 months ago by Andrew-S-Rosen
  1

• Numba dependency

  #166 opened 9 months ago by mwswift
  1

• Missing file (get_corr.sh)?

  #157 opened a year ago by ab5424
  3

• Order of Antisites generated

  #158 opened a year ago by yuan-gist
  0

• Can we remove the numpy pin

  #130 opened a year ago by Andrew-S-Rosen
  3

• Dependency version conflicts

  #124 opened a year ago by utf
  2

• TopographyAnalyzer and VoronoiInterstitialGenerator not able to identify octahedral sites for bcc structure

  #102 opened 2 years ago by drakeyu
  1

• gulp_caller still used?

  #108 opened 2 years ago by janosh
  2

• Class attribute to store defect supercell structure

  #93 opened 2 years ago by ireaml
  3

• Missing VoronoiInterstitialGenerator when installing from conda-forge

  #87 opened 2 years ago by yliu1240
  2

• VoronoiInterstitialGenerator

  #55 opened 2 years ago by yayapa
  5

• Interstitial Generator Have to Take CHGCAR?

  #59 opened 2 years ago by JiQi535
  5

• chempot_limits does not recognize multi-element compounds

  #77 opened 2 years ago by misaraty
  6

• configuration error: `project.requires-python` must be pep508-versionspec

  #62 opened 2 years ago by njzjz
  2

• no license file

  #60 opened 2 years ago by njzjz
  2

• Defect charge states

  #36 opened 2 years ago by ireaml
  3

• Freysold correction

  #40 opened 2 years ago by misaraty
  1

• Vacancy naming convention

  #29 opened 2 years ago by kavanase
  1

• how to find 'tetrahedral' and 'octahedral' Interstitial site

  #27 opened 2 years ago by AlexHeustc
  1