Failed to load key 'cmd' from section 'gaussian16'

[O2-AC]

When I try to run the program with Gaussian16 I get the following pysis.log file:

                           d8b                            888
                           Y8P                            888
                                                          888
88888b.  888  888 .d8888b  888 .d8888b  888  888 88888b.  88888b.  888  888 .d8888b
888 "88b 888  888 88K      888 88K      888  888 888 "88b 888 "88b 888  888 88K
888  888 888  888 "Y8888b. 888 "Y8888b. 888  888 888  888 888  888 888  888 "Y8888b.
888 d88P Y88b 888      X88 888      X88 Y88b 888 888 d88P 888  888 Y88b 888      X88
88888P"   "Y88888  88888P' 888  88888P'  "Y88888 88888P"  888  888  "Y88888  88888P'
888           888                            888 888
888      Y8b d88P                       Y8b d88P 888
888       "Y88P"                         "Y88P"  888                            

Version 0.3+14.g07ce301

{'calc': {'charge': 1,
          'mem': 8000,
          'mult': 1,
          'pal': 4,
          'route': 'BP86/def2SVP EmpiricalDispersion(GD3BJ) INT(UltraFine)',
          'type': 'g16'},
 'coord_type': 'cart',
 'cos': {'climb': True, 'parallel': 0, 'type': 'neb'},
 'dimer': None,
 'glob': None,
 'interpol': {'between': 15, 'type': 'lst'},
 'irc': None,
 'opt': {'align': True,
         'climb': True,
         'dump': True,
         'max_cycles': 100,
         'type': 'qm'},
 'overlaps': None,
 'shake': None,
 'stocastic': None,
 'tsopt': None,
 'xyz': ['start.xyz', 'end.xyz']}

Read 2 geometries.
f=0.0625, success: True
f=0.1250, success: True
f=0.1875, success: True
         'climb': True,
         'dump': True,
         'max_cycles': 100,
         'type': 'qm'},
 'overlaps': None,
 'shake': None,
 'stocastic': None,
 'tsopt': None,
 'xyz': ['start.xyz', 'end.xyz']}

Read 2 geometries.
f=0.0625, success: True
f=0.1250, success: True
f=0.1875, success: True
f=0.2500, success: True
f=0.3125, success: True
f=0.3750, success: True
f=0.4375, success: True
f=0.5000, success: True
f=0.5625, success: True
f=0.6250, success: True
f=0.6875, success: True
f=0.7500, success: True
f=0.8125, success: True
f=0.8750, success: True
f=0.9375, success: True
Wrote all geometries to interpolated.trj.
Wrote geom 000 to interpolated.geom_000.xyz.
Wrote geom 001 to interpolated.geom_001.xyz.
Wrote geom 002 to interpolated.geom_002.xyz.
Wrote geom 003 to interpolated.geom_003.xyz.
Wrote geom 004 to interpolated.geom_004.xyz.
Wrote geom 005 to interpolated.geom_005.xyz.
Wrote geom 006 to interpolated.geom_006.xyz.
Wrote geom 007 to interpolated.geom_007.xyz.
Wrote geom 008 to interpolated.geom_008.xyz.
Wrote geom 009 to interpolated.geom_009.xyz.
Wrote geom 010 to interpolated.geom_010.xyz.
Wrote geom 011 to interpolated.geom_011.xyz.
Wrote geom 012 to interpolated.geom_012.xyz.
Wrote geom 013 to interpolated.geom_013.xyz.
Wrote geom 014 to interpolated.geom_014.xyz.
Wrote geom 015 to interpolated.geom_015.xyz.
Wrote geom 016 to interpolated.geom_016.xyz.

Failed to load key 'cmd' from section 'gaussian16'. Exiting!

With the calculation obviously aborting. Has this behavior been observed previously during testing?

[eljost]

Try updating to the latest version of the dev-branch, as your version seems to be around ~533 commits behind ;)

Let me know if you have any problems with the latest version of the dev-branch. The corresponding .pysisyphusrc entry for gaussian16 should then looke like this:

[gaussian16]
cmd=/usr/remote/gaussian/g16/g16
formchk_cmd=formchk
unfchk_cmd=unfchk

[O2-AC]

After pulling the latest version and realizing that my .pysisyphusrc was missing the entry for Gaussian16, it does seem as it did start the calculations now. Thanks for the help :)