grimme-lab/MindlessGen

Issues

• Update the ReadMe.MD

  #48 opened 3 months ago by jonathan-schoeps
  2

• Wrong UHF assignment for `f-in-core` methods in `xtb`

  #50 opened 3 months ago by marcelmbn
  1

• Use covalent radii of the atoms inside the check_distance function

  #42 opened 3 months ago by jonathan-schoeps
  0

• Metal cluster possible?

  #24 opened 4 months ago by marcelmbn
  6

• Development feature: Use GP3-xTB each time a new compound is generated

  #43 opened 3 months ago by marcelmbn
  2

• Transparent information flow from external program to the user

  #47 opened 3 months ago by jonathan-schoeps
  0

• Distance threshold based on covalent radii for fragment detection

  #44 opened 3 months ago by marcelmbn
  1

• More sophisticated coordinate generation

  #7 opened 4 months ago by marcelmbn
  1

• Avoiding 2D-like structures which are just a "chain" of atoms

  #46 opened 3 months ago by marcelmbn
  0

• Generate larger `mindless` molecules

  #5 opened 4 months ago by marcelmbn
  1

• Automatic upload to PyPI

  #19 opened 3 months ago by marcelmbn
  1

• `mindless.molecules` list is not created if single generations fail

  #36 opened 3 months ago by marcelmbn
  0

• Example molecule for `test_iterative_optimization` in `test_refinement.py` broken

  #30 opened 3 months ago by marcelmbn
  2

• Make GFN level accessible

  #33 opened 3 months ago by jonathan-schoeps
  0

• Continuous `.xyz` file writing

  #26 opened 4 months ago by marcelmbn
  0

• Extension to 87 <= Z <= 103

  #27 opened 4 months ago by marcelmbn
  0

• Automated conformer search and ensemble generation with CREST

  #18 opened 4 months ago by marcelmbn
  0

• GP3 fit set preparation

  #6 opened 4 months ago by marcelmbn
  0

• Randomized metal high spin complex generation

  #17 opened 4 months ago by marcelmbn
  0

• Bypassing reduction to one fragment and instead printing optimized fragments on their own

  #2 opened 4 months ago by marcelmbn
  0

• Feature enhancements for `v0.3.0` and `v0.4.0`

  #1 opened 4 months ago by marcelmbn
  1

• Better debug functionality for post-processing steps down the road

  #13 opened 4 months ago by marcelmbn
  0

• Read whole molecule directly from an XYZ and associated CHRG file

  #3 opened 4 months ago by marcelmbn
  1

• Generation of atom lists for fixed molecules

  #4 opened 4 months ago by marcelmbn
  1