matterhorn103/avo_xtb

Issues

• Use file picker in plugin dialogs

  #56 opened 22 days ago by matterhorn103
  0

• Separate get crest button

  #31 opened 22 days ago by matterhorn103
  0

• Parse partial charges

  #33 opened 22 days ago by matterhorn103
  0

• Properly document easyxtb

  #60 opened 23 days ago by matterhorn103
  0

• Optimizations should be checked for convergence

  #59 opened 23 days ago by matterhorn103
  0

• Add global setting for archiving calculation results?

  #30 opened 2 months ago by matterhorn103
  0

• Add tautomerization to plugin

  #49 opened 23 days ago by matterhorn103
  0

• Run crest command

  #52 opened 24 days ago by matterhorn103
  1

• Run command broken

  #41 opened 24 days ago by matterhorn103
  1

• Remove Run command in favour of allowing additional flags in config menu

  #55 opened 24 days ago by matterhorn103
  1

• Reaction path finding

  #40 opened 2 months ago by matterhorn103
  0

• AutoIR workflow for averaged IR spectra

  #27 opened 3 months ago by matterhorn103
  0

• Support use of Turbomole geometry files

  #26 opened 3 months ago by matterhorn103
  0

• Add molecular dynamics back

  #39 opened 2 months ago by matterhorn103
  0

• easyxtb should use config values for solvation, method, level by default

  #37 opened a month ago by matterhorn103
  0

• Add explicit solvent shell generation [CREST]

  #16 opened a month ago by matterhorn103
  0

• Move CREST settings to the main settings menu

  #42 opened a month ago by matterhorn103
  0

• Wrong flag for parallel processing being passed to xtb

  #45 opened a month ago by matterhorn103
  0

• Consider making charge and multiplicity a property of a geometry

  #36 opened a month ago by matterhorn103
  0

• Run in parallel

  #32 opened 2 months ago by matterhorn103
  1

• Add protonation screening

  #15 opened 2 months ago by matterhorn103
  1

• Add an "About avo-xtb" window

  #17 opened 2 months ago by matterhorn103
  1

• Add button to open crest docs

  #11 opened 3 months ago by matterhorn103
  1

• Set up logging

  #25 opened 3 months ago by matterhorn103
  0

• Don't install crest to xtb's folder, create a separate `bin` directory

  #19 opened 3 months ago by matterhorn103
  0

• Add `platformdirs` as a dependency

  #20 opened 3 months ago by matterhorn103
  0

• Restructure non-Avogadro specific code into a package that can be published on PyPI

  #21 opened 3 months ago by matterhorn103
  0

• Stop using `<geometry_file>` as placeholder

  #22 opened 3 months ago by matterhorn103
  0

• Switch to and fully support CREST 3.0

  #14 opened 4 months ago by matterhorn103
  0

• Switch to xtb 6.7

  #12 opened 4 months ago by matterhorn103
  0

• Write automated tests

  #23 opened 4 months ago by matterhorn103
  0

• Consider making use of xtb's `--json` flag

  #13 opened 10 months ago by matterhorn103
  0

• Windows 10, Potential problem w/ erasing the "avo_xtb/last" directory prior to computation

  #8 opened 10 months ago by Ineluki80
  1

• Windows 10, Run... does not work

  #5 opened 10 months ago by Ineluki80
  15

• avo-xtb is unable to download xtb in Windows10

  #3 opened a year ago by Ineluki80
  7

• Plugin displays <?> "Character not found" character in Avogadro2 menu entries in Windows 10

  #2 opened a year ago by Ineluki80
  8

• No Geometry Optimization in Windows 10 - convert.py can't find obabel supplied with Avogadro2

  #4 opened a year ago by Ineluki80
  1