hackingmaterials/robocrystallographer

Issues

• Issue with self.get_component_makeup_summary() for few materials

  #341 opened 9 months ago by kdmsit
  4

• can not run with latest pymatgen

  #403 opened 9 months ago by antonmilev
  1

• describer.py line 247 en.join(orientations): ValidationError Input should be a valid string

  #433 opened 9 months ago by ViktoriiaBaib
  4

• Use RoboCrystallographer with the Jarvis-DFT 3D dataset

  #435 opened a year ago by rookiexiong7
  0

• ValueError: Unexpected atomic number Z=119

  #434 opened a year ago by zakidotai
  2

• Is the text representationv reversable?

  #432 opened a year ago by whyydsforever
  0

• deprecated collection.Iterable

  #365 opened 2 years ago by sgbaird
  0

• Is the full robocrystallographer dataset available?

  #121 opened 2 years ago by sgbaird
  9

• Confusing reporting of fractional oxidation states

  #207 opened 3 years ago by Andrew-S-Rosen
  0

• Material reporting as "distorted" when it seems ideal

  #22 opened 6 years ago by mkhorton
  1

• Description of frac_sites_<NUM>_coordinate in Featurizer module

  #148 opened 3 years ago by sgbaird
  0

• Why is there frac_sites_octahedral, but no frac_sites_face_octahedral? etc.

  #149 opened 3 years ago by sgbaird
  1

• New release for latest pymatgen

  #138 opened 4 years ago by shyamd
  2

• pymatgen error - maybe v2022 compatibility issue?

  #127 opened 4 years ago by sgbaird
  5

• MP-IDs for 114,300 structures used for robocrystallographer

  #122 opened 4 years ago by sgbaird
  0

• robocrys not working with Pymatgen version 2020.10.9 onwards

  #35 opened 4 years ago by kgmat
  1

• Dependabot couldn't authenticate with https://pypi.python.org/simple/

  #34 opened 4 years ago by dependabot-preview
  0

• when using "--symprec 0.0001" , SPGLIB error: TypeError: must be real number, not str

  #31 opened 4 years ago by kgmat
  1

• 'describer' throwing errors with --no-makup, --no-mineral and --no-components

  #32 opened 4 years ago by kgmat
  1

• Faceface, edgeedge, cornercorner in description for complex materials

  #28 opened 5 years ago by utf
  0

• Bond angle in octahedral

  #29 opened 6 years ago by jic198
  0

• Robocrystallographer doesn't support disordered structures

  #25 opened 6 years ago by utf
  0

• "Molecules" should be "atoms" or "ions" if len(molecule)==1

  #23 opened 6 years ago by mkhorton
  4

• can probably not mention tilt angles if they are zero degrees

  #10 opened 6 years ago by computron
  2

• LaTeX formatting issues

  #20 opened 6 years ago by utf
  1

• logging output progress

  #5 opened 6 years ago by computron
  3

• "The structure is three-dimensional" probably not needed

  #12 opened 6 years ago by computron
  1

• rare grammar issue

  #13 opened 6 years ago by computron
  1

• Grammar issue: lowercase "there"

  #15 opened 6 years ago by utf
  1

• x_diff_weight should be off for prototype matching

  #24 opened 6 years ago by utf
  1

• Pretty-print space groups using unicode

  #19 opened 6 years ago by mkhorton
  3

• coordination environments

  #26 opened 6 years ago by Huta2018
  1

• Report unusual oxidation states

  #21 opened 6 years ago by utf
  0

• "Hg is Magnesium structured"

  #16 opened 6 years ago by computron
  2

• Small capitalization bug

  #18 opened 6 years ago by mkhorton
  1

• detecting tunnels

  #17 opened 6 years ago by computron
  0

• robocrys mp-24850

  #4 opened 6 years ago by computron
  3

• simplifying description for complex structure

  #6 opened 6 years ago by computron
  2

• ruddleston popper phases not detected as layered heterostructures

  #8 opened 6 years ago by computron
  2

• many inequivalent sites, all w/the same description

  #11 opened 6 years ago by computron
  2

• can you add HCP, CCP descriptions

  #14 opened 6 years ago by computron
  2

• Highlight this as a second example on the docs

  #9 opened 6 years ago by computron
  0

• for simple structures, drop the (1), (2), (3) notation

  #7 opened 6 years ago by computron
  1