JaGeo/LobsterPy

Issues

• `lobsterpy plot-automatic-ia -orbplot` does not work

  #252 opened 4 months ago by JaGeo
  6

• Update pytest durations file

  #243 opened 5 months ago by naik-aakash
  0

• Add arg that allows to change default cutoff_icohp in BatchStructureGraphs

  #228 opened 5 months ago by naik-aakash
  0

• Batch featurizer breaks down when gz file for POSCAR does not exist

  #229 opened 5 months ago by naik-aakash
  0

• Improve help doc-string for create-inputs cli and add example

  #236 opened 5 months ago by naik-aakash
  0

• Extend Analysis class to work directly with pymatgen objects

  #220 opened 5 months ago by naik-aakash
  0

• Consider improvements to reducing testing time

  #237 opened 5 months ago by berquist
  2

• Suggestions for JOSS paper

  #225 opened 5 months ago by srmnitc
  4

• Information on how to run the tests

  #223 opened 5 months ago by srmnitc
  6

• pip installation fails

  #221 opened 5 months ago by srmnitc
  6

• Update tutorials to include featurizer, calc quality description

  #130 opened 7 months ago by naik-aakash
  0

• document bonding, antibonding contribution and orbital wise implementation

  #163 opened 7 months ago by naik-aakash
  0

• Update readme

  #103 opened 7 months ago by JaGeo
  0

• Lecture 1: Introduction to Materials Informatics

  #187 opened 8 months ago by JaGeo
  1

• Integration of Lobster 5.0 features

  #170 opened 9 months ago by JaGeo
  1

• Increase test coverage cli.py

  #181 opened 8 months ago by JaGeo
  1

• remove excessive test files

  #145 opened 8 months ago by naik-aakash
  0

• Fix BatchSummaryFeaturizer : Featurizer stops working when no bonds are detected for `all` bonds mode

  #183 opened 8 months ago by naik-aakash
  0

• Run some more tests on the features beyond our Database paper

  #143 opened 8 months ago by JaGeo
  0

• Orbital resolved data in featurizer

  #118 opened 8 months ago by naik-aakash
  0

• Overwrite add_cohp method in InteractiveCohp plotter class

  #167 opened 8 months ago by naik-aakash
  0

• clean up cli argparse

  #139 opened 8 months ago by naik-aakash
  0

• calc_quality_summary : dict keys needs to follow snakecase and some renaming

  #175 opened 8 months ago by naik-aakash
  1

• "get_anion_types is deprecated; use anion_types in pymatgen.io.lobster.lobsterenv instead."

  #173 opened 8 months ago by JaGeo
  1

• try to replace unittests with pytests

  #166 opened 8 months ago by naik-aakash
  2

• update test durations files

  #144 opened 8 months ago by naik-aakash
  0

• Update workflows

  #108 opened 8 months ago by JaGeo
  4

• Optimize CodeQL runs

  #126 opened 8 months ago by naik-aakash
  0

• add test for doc building

  #164 opened 8 months ago by naik-aakash
  0

• Test speed-up

  #97 opened 8 months ago by JaGeo
  1

• Some train 🚂 thoughts

  #162 opened 9 months ago by QuantumChemist
  5

• Orbital-resolved automatic analysis

  #113 opened 9 months ago by JaGeo
  2

• create-inputs alias does not work

  #165 opened 9 months ago by naik-aakash
  0

• Update which_bonds args in documentation/examples

  #169 opened 9 months ago by naik-aakash
  0

• change whichbonds arg naming convention

  #160 opened 9 months ago by naik-aakash
  0

• plotting DOS or COXX not possible with latest lobsterpy version

  #158 opened 10 months ago by QuantumChemist
  0

• snakecase in calc quality summary dict

  #156 opened 10 months ago by naik-aakash
  0

• python 3.8 support required

  #154 opened 10 months ago by naik-aakash
  1

• DosPlotter - new feature request

  #142 opened 10 months ago by naik-aakash
  0

• Code-agnostic automatic analyisis

  #124 opened 10 months ago by JaGeo
  7

• Dos plotter as part of documentation and further suggestions

  #141 opened 10 months ago by JaGeo
  1

• Add options for DOSCAR.lobster plotting

  #41 opened 10 months ago by JaGeo
  4

• ICOBI, ICOOP integration

  #125 opened 10 months ago by JaGeo
  1

• Featurizer for ML

  #96 opened 10 months ago by JaGeo
  2

• "lobsterpy automatic-plot-ia --label-resolved" stopped working

  #140 opened 10 months ago by JaGeo
  13

• add units to plotters

  #135 opened 10 months ago by naik-aakash
  0

• Remove support of some python versions

  #127 opened 10 months ago by JaGeo
  0

• Simple ICOHP vs. Bond length plots

  #133 opened 10 months ago by JaGeo
  0

• automatic orbital interaction diagrams

  #129 opened a year ago by naik-aakash
  0

• Skip showing of plots in automatic analysis

  #42 opened a year ago by JaGeo
  3