CrawfordGroup/n_body

Issues

• Linked jobs

  #29 opened 6 years ago
  0

• Property contribution wrt volume element

  #27 opened 6 years ago
  0

• Timing

  #25 opened 7 years ago
  0

• Solvent-solvent fragment exclusion

  #24 opened 6 years ago
  1

• Units

  #22 opened 7 years ago
  0

• Molecular mass

  #17 opened 7 years ago
  0

• FChk Data Handling

  #16 opened 6 years ago
  4

• Gaussian job submission

  #14 opened 7 years ago
  5

• Data cooking

  #13 opened 6 years ago
  2

• Rotation and polarizability: multiple omega values

  #11 opened 7 years ago
  1

• JSON data handling

  #10 opened 7 years ago
  7

• Submit scripts

  #9 opened 7 years ago
  0

• db[method][n]['total_num_jobs'] incorrect

  #8 opened 7 years ago
  2

• molecule.extract_subsets for SSFC

  #7 opened 7 years ago
  1

• os -> pathlib switch

  #6 opened 7 years ago
  0

• Update input file generation

  #5 opened 7 years ago
  1

• Input file generation

  #4 opened 7 years ago
  1

• DFT methods

  #3 opened 7 years ago
  1

• Wfn vs dft method

  #2 opened 7 years ago
  0

• Harcoded n_body_func

  #1 opened 7 years ago
  1