Comments (1)
polyluxus
commented on June 9, 2024
$ g16.prepare start.xyz
INFO : Configuration file '<--->/local/tools-for-g16.bash/.g16.toolsrc' applied.
INFO : Found molecule's charge: 1.
INFO : Found number of unpaired electrons for the molecule: 1.
INFO : Use molecule's multiplicity: 2.
WARNING : No route section was specified, using default:
WARNING : #P B97D3/def2SVP/W06 DenFit
INFO : Setting charge (1) and multiplicity (2).
INFO : Using caption 'Calculation: start.xyz; chrg 1; mult 2; uhf 1; 2019-02-04 22:35:29 (CET)'.
INFO : Checkpoint file 'start.xyz.chk' does not exists and will be created.
INFO : Added 'MaxDisk=30000MB' to the route section.
INFO : Written modified inputfile 'start.xyz.com'.
INFO : g16.prepare.sh is part of tools-for-g16.bash 0.1.0 (2019-02-04)
from tools-for-g16.bash.
Related Issues (20)
- Language formatting needs to be checked
- configure has a few problems writing all correct values to file HOT 1
- Add `--` to terminate reading options. HOT 2
- g16.prepare -u switch doesn't exit properly, some values not accepted
- all input scripts need '-f' switch
- Add new queue: SLURM HOT 1
- validate_g16_route missing in spinput, but is referred to
- submit mangles link0 directives into the body of the input file HOT 1
- g16.spinput -R switch has no effect
- Input geometry with fragment specifications is not recognised be g16.prepare HOT 2
- Seemingly empty route sections are not detected
- Support different duration values for the script
- Wrong duration will not exit script
- Typo in g16.submit output HOT 1
- Enhance predefined route sections HOT 5
- Version warning fires on false positive
- Recursive mode for g16.chk2xyz HOT 1
- configure script buggy in translate mode (-T switch) HOT 1
- Wrong check for profile HOT 1
- Language reset not sufficient
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from tools-for-g16.bash.