Code

Readxyz#266

Code

Merged

gianmarco-terrones merged 10 commits intomainhjkgrp/molSimplify:mainfrom readxyzhjkgrp/molSimplify:readxyzCopy head branch name to clipboardOct 10, 2024

+244-33

Commits

Commits on Aug 14, 2024

• Updated test case to be compatibile with oct=False (translated ligands to be closer to metal and still be identified as coordinating)

  jwtoney

  committed
  1d16c68

Commits on Aug 15, 2024

• fixed remaining test cases to be compatible with oct=False default

  jwtoney

  committed
  71415f7

Commits on Sep 13, 2024

• update readfromxyz to allow xyz files as strings

  jwtoney

  committed
  77498e0

Commits on Sep 14, 2024

• Merge branch 'main' into readxyz

  aarongarrison

  authored
  07a1529

• [pre-commit.ci] auto fixes from pre-commit hooks

  pre-commit-ci[bot]

  committed
  a298bca

Commits on Oct 9, 2024

• code for symmetry classes

  jwtoney

  committed
  9af2840

• Merge branch 'readxyz' of https://github.com/hjkgrp/molSimplify into readxyz

  Show description for feecb53
  jwtoney

  committed
  feecb53

• adding ligand_breakdown import to test case

  jwtoney

  committed
  2a781ee

• added ligand_breakdown import to helperfuncs.py

  jwtoney

  committed
  d3fa63d

Commits on Oct 10, 2024

• added ligand_breakdown to match_lig_list

  jwtoney

  committed
  d34b770