zadorlab/KinBot

Issues

• Running Kinbot Code with Neural Network Potential

  #79 opened a month ago by IliasChair
  7

• Buffer Type Mismatch in ASE Database

  #80 opened a month ago by IliasChair
  2

• Two isomers share a same CHEMID

  #78 opened 3 months ago by wangdu817
  0

• Reaction Mechanism

  #77 opened 6 months ago by BoomBangPow
  3

• /bin/sh: g16: command not found

  #61 opened 8 months ago by dingweilu
  1

• OH + propene,Minor examples of recurring inconsistencies

  #74 opened 6 months ago by liqiang4567
  2

• About Kinbot, are there any questions in the document "Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions"?

  #75 opened 6 months ago by liqiang4567
  2

• Conformer search using high level theory

  #76 opened 6 months ago by wangdu817
  2

• invalid syntax match atom_pattern:

  #73 opened 7 months ago by liqiang4567
  5

• Having trouble using pesviewer?

  #72 opened 7 months ago by liqiang4567
  3

• propene Small example, cannot reproduce the result? Seek Assist

  #71 opened 7 months ago by liqiang4567
  1

• Problem with the PESViewer parameter energy_shift

  #70 opened 7 months ago by liqiang4567
  5

• Visualization after a pes or Kinbot run?

  #69 opened 7 months ago by liqiang4567
  7

• Kinbot can not find the transition state of beta scission reactions for specific radical

  #60 opened 8 months ago by wangdu817
  4

• FileNotFoundError: [Errno 2] No such file or directory

  #68 opened 8 months ago by liqiang4567
  15

• Invalid QChem input file format

  #67 opened 10 months ago by ericyuan00000
  1

• Some questions during using Kinbot

  #59 opened a year ago by wangdu817
  10

• Repeated calculation of species during PES exploration

  #58 opened 2 years ago by wangdu817
  1

• Installation and running kinbot

  #57 opened 2 years ago by sthakris
  7

• Openbabel incompatible with Python 3.8.0

  #56 opened 2 years ago by Nora-Khalil
  1

• Slurm example file request

  #55 opened 2 years ago by sthakris
  2

• Installation issue

  #54 opened 2 years ago by kfir4444
  3

• Can Gaussian be supported in the L3 sp energy calculation?

  #53 opened 2 years ago by wangdu817
  1

• AttributeError: 'StationaryPoint' object has no attribute 'maxbond'

  #51 opened 2 years ago by alongd
  3

• Merge all submission code into one class

  #4 opened 2 years ago by rubenvdvijver
  2

• Merge HS class with regular families

  #46 opened 2 years ago by juditzador
  0

• allow setting memory by keyword

  #3 opened 2 years ago by juditzador
  0

• "multiplicity" keyword appeared in route section of gaussian input file

  #47 opened 3 years ago by pythonBala
  3

• Update setup.py with new templates

  #5 opened 3 years ago by rubenvdvijver
  0

• Having trouble with setup

  #30 opened 4 years ago by xiaoruiDong
  1

• random conf search produces too many cases for cycles

  #19 opened 4 years ago by juditzador
  1

• Cycle is not detected for changing product

  #15 opened 4 years ago by juditzador
  2

• Product info scrambled on PES level

  #17 opened 4 years ago by juditzador
  2

• error with cycle in symmetry module

  #18 opened 4 years ago by juditzador
  2