QChASM/AaronTools.py

Issues

• Many CLS no longer read from STDIN

  #21 opened 4 months ago by swheele2
  3

• Gaussian 16 log file doesn't parse correctly

  #20 opened 9 months ago by Kuslik
  1

• A bug in the AaronTools.geometry.Geometry.map_ligand() function

  #18 opened a year ago by Senppoa
  3

• I failed map ligands in a purely organic system.

  #19 opened a year ago by Senppoa
  4

• basis/ecp

  #17 opened 2 years ago by joegair
  1

• B2PLYP-D3 = B2PLYPD3

  #16 opened 2 years ago by joegair
  2

• int grids ORCA 5

  #14 opened 2 years ago by joegair
  2

• write orca SMD

  #13 opened 2 years ago by joegair
  2

• problem parsing

  #15 opened 2 years ago by joegair
  2

• Better consistency between ORCA and Gaussian inputs

  #8 opened 2 years ago by swheele2
  10

• thermochem error for T = 0K

  #12 opened 2 years ago by swheele2
  3

• all_geom

  #11 opened 2 years ago by joegair
  4

• Allow use of BSE python module

  #9 opened 2 years ago by ajs99778
  1

• parsing ORCA double hybrid with RI

  #10 opened 2 years ago by joegair
  2

• substitute using IUPAC/SMILES is buggy

  #7 opened 2 years ago by swheele2
  1

• Radii for lanthanides/actinides

  #6 opened 2 years ago by swheele2
  2

• Loading Gaussian16 Scan

  #5 opened 3 years ago by Cdc95
  3

• file calculated_bond_lengths.json missing after installation via pip

  #4 opened 3 years ago by BartlomiejF
  1

• Hashing and comparison

  #3 opened 4 years ago by rlaplaza
  6

• Small bug in SubmitProcess

  #2 opened 4 years ago by rlaplaza
  1