polyluxus/tools-for-g16.bash

Issues

• configure script buggy in translate mode (-T switch)

  #84 opened 5 years ago by O2-AC
  1

• Wrong check for profile

  #86 opened 5 years ago by polyluxus
  1

• Language reset not sufficient

  #87 opened 5 years ago by polyluxus
  0

• Input geometry with fragment specifications is not recognised be g16.prepare

  #71 opened 5 years ago by polyluxus
  2

• Version warning fires on false positive

  #81 opened 5 years ago by polyluxus
  0

• Recursive mode for g16.chk2xyz

  #82 opened 5 years ago by polyluxus
  1

• Check if keyword exists twice in route section

  #50 opened 5 years ago by polyluxus
  2

• Typo in g16.submit output

  #78 opened 5 years ago by O2-AC
  1

• Enhance predefined route sections

  #79 opened 5 years ago by polyluxus
  5

• Wrong duration will not exit script

  #76 opened 6 years ago by polyluxus
  0

• Support different duration values for the script

  #75 opened 6 years ago by polyluxus
  0

• Seemingly empty route sections are not detected

  #73 opened 6 years ago by polyluxus
  0

• Add new queue: SLURM

  #63 opened 6 years ago by polyluxus
  1

• g16.spinput -R switch has no effect

  #69 opened 6 years ago by polyluxus
  0

• submit mangles link0 directives into the body of the input file

  #68 opened 6 years ago by polyluxus
  1

• validate_g16_route missing in spinput, but is referred to

  #66 opened 6 years ago by polyluxus
  0

• all input scripts need '-f' switch

  #62 opened 6 years ago by polyluxus
  0

• Add `--` to terminate reading options.

  #59 opened 6 years ago by polyluxus
  2

• g16.prepare -u switch doesn't exit properly, some values not accepted

  #61 opened 6 years ago by polyluxus
  0

• configure has a few problems writing all correct values to file

  #58 opened 6 years ago by polyluxus
  1

• Language formatting needs to be checked

  #57 opened 6 years ago by polyluxus
  0

• scratch directory default definition

  #43 opened 6 years ago by polyluxus
  1

• g16.prepare command line options should overwrite settings found in input

  #54 opened 6 years ago by polyluxus
  0

• g16.prepare fails to read chrg/uhf/mult properly if on same line

  #53 opened 6 years ago by polyluxus
  1

• g16.ircinput produces forward twice

  #42 opened 6 years ago by polyluxus
  1

• g16.optinput does not report what 'OPT' is added

  #41 opened 6 years ago by polyluxus
  3

• g16.submit fails if input uses fragments, enhance support for fragment calculations

  #49 opened 6 years ago by polyluxus
  1

• allcheck gets removed and not re-added

  #51 opened 6 years ago by polyluxus
  0

• Add switch for machine type for bsub in submit script

  #48 opened 6 years ago by polyluxus
  0

• submit: implement trap to cleanup and recover if calculation fails for whatever reason

  #16 opened 6 years ago by polyluxus
  0

• prepare -R needs to check for route card

  #37 opened 6 years ago by polyluxus
  1

• specify e-mail for g16.submit

  #30 opened 6 years ago by polyluxus
  0

• g16.prep load file from different dir, but write to current, -j switch misfunctioning

  #32 opened 6 years ago by polyluxus
  0

• g16.prep interface with xtb/turbomole

  #23 opened 6 years ago by polyluxus
  0

• g16.prep new switch for uhf treatment

  #22 opened 6 years ago by polyluxus
  0

• g16.prep/g16.testroute needs to check if input exists

  #20 opened 6 years ago by polyluxus
  1

• g16.freqinput doesn't set filename correctly

  #27 opened 6 years ago by polyluxus
  0

• g16.prep/freqinput should echo complete route section

  #21 opened 6 years ago by polyluxus
  2

• g16.submit should check if it is RWTH queue and issue warning is project is unset

  #24 opened 6 years ago by polyluxus
  0

• g16.chk2xyz fails with empty options

  #25 opened 6 years ago by polyluxus
  0

• configure has no formchk options echoed, no project setting

  #26 opened 6 years ago by polyluxus
  0

• load_modules is unused

  #15 opened 6 years ago by polyluxus
  0

• freqinput needs a check if oldchk is set and guess value if unset

  #17 opened 6 years ago by polyluxus
  0

• g16.submit writes to wrong chkpoint

  #13 opened 6 years ago by polyluxus
  0

• testrt shortcut

  #8 opened 7 years ago by polyluxus
  0

• print output if submission fails

  #3 opened 7 years ago by polyluxus
  0

• script mangled empty lines separating modredundant

  #1 opened 7 years ago by polyluxus
  1