ZimmermanGroup/pyGSM

Issues

• Fix units in manage_xyz.write_std_multixyz

  #65 opened 3 months ago by joshkamm
  0

• Improve robustness to electronic structure errors

  #66 opened 2 months ago by joshkamm
  0

• Choose direction of torsion driving coordinate

  #63 opened 5 months ago by TyBalduf
  0

• pkg_resources error on python 3.11

  #62 opened 5 months ago by joshkamm
  0

• Constrained DFT

  #58 opened 7 months ago by joshkamm
  0

• MECP basic test

  #59 opened 7 months ago by joshkamm
  0

• Stop growing string iterations when eignevector following starts

  #57 opened 8 months ago by shoubhikraj
  1

• Which paper did you refer to?

  #56 opened 10 months ago by XABxab123
  1

• SE xtb job with submission to cluster via SGE scheduler

  #52 opened a year ago by tanoury1
  1

• Errors when running pyGSM with Orca 5

  #55 opened a year ago by tanoury1
  0

• pyGSM question about eigenvector following

  #54 opened a year ago by shoubhikraj
  0

• update examples to reflect project restructuring

  #53 opened a year ago by joshkamm
  0

• migrate a few functions from main python cli file to utilities

  #50 opened a year ago by joshkamm
  2

• addtr

  #48 opened 2 years ago by maartensandbox
  2

• tests and CI

  #31 opened 4 years ago by stenczelt
  2

• Cryptic error message when fragments in xyz file have intermixed indices

  #47 opened 2 years ago by joshkamm
  2

• installation issue - seems that conda interface changed

  #45 opened 2 years ago by joshkamm
  3

• What's the difference between covalent_radius and bond_radius?

  #44 opened 2 years ago by LiuCMU
  0

• pyGSM requires xib, although it is installed and is not requested

  #43 opened 2 years ago by mit-eremin
  1

• coordinate systems and relation to geomeTRIC

  #30 opened 4 years ago by stenczelt
  6

• Instability with large max_opt_steps

  #37 opened 3 years ago by RaphaelRobidas
  1

• Seam path.. using PyGSM

  #42 opened 3 years ago by cguemade31
  0

• How to run pyGSM

  #22 opened 4 years ago by small-bamboo
  4

• Choose step size with DE-GSM

  #39 opened 3 years ago by RaphaelRobidas
  0

• GSM Command Import Errors

  #36 opened 3 years ago by dustinrb
  1

• DE GSM not functional for QChem

  #15 opened 3 years ago by kspieks
  3

• from the error output of gsm

  #5 opened 3 years ago by mit-eremin
  0

• pyGSM scratch folder files

  #6 opened 3 years ago by mit-eremin
  0

• Support different Hamiltonian for xTB level of theory

  #28 opened 4 years ago by awvwgk
  2

• Frozen_atom is buggy in current version

  #33 opened 3 years ago by ms860309
  0

• Package for conda and/or pip

  #27 opened 4 years ago by awvwgk
  2

• ERROR

  #24 opened 4 years ago by small-bamboo
  3

• external calculator interface

  #13 opened 4 years ago by stenczelt
  4

• Help running examples

  #9 opened 4 years ago by kspieks
  5

• Total dissociation problem when in optimizing iteration

  #10 opened 4 years ago by ms860309
  8

• Wrong masking in GSMObserver class

  #8 opened 4 years ago by christophwelling
  2

• For now if the DLC work?

  #4 opened 5 years ago by ms860309
  5

• No error message when pyGSM does not terminate correctly (coordinate reverted)

  #7 opened 5 years ago by mit-eremin
  0

• Restart SE-GSM and add_last_node

  #2 opened 5 years ago by craldaz
  0

• Transitioning pyGSM into Python 3

  #3 opened 5 years ago by alongd
  1

• python GSM with Openbabel would be easy

  #1 opened 6 years ago by craldaz
  0