After learning about databases, it is time to make my own progress. Here's how a common workflow will work for the creation of a database, in this example, I am creating and scheduling calculations for issue_14 database:

  1. Visualize geometries: head 000*/000*.fchk | less -> toggle between all FCHK files from a directory.
  2. Create geometry files from Gaussian .FCHK files, copy them in a structures folder and zip them:
database convert xyz 00*/00*.fchk
mkdir structures/
cp 00*/00*.xyz structures/
zip -r structures.zip structures/
  1. Copy files to local computer for visualization and confirm sensible geometry:
scp -r juansa@graham.computecanada.ca:/home/juansa/projects/rrg-ayers-ab/juansa/issue_14/structures.zip .
  1. Generate gaussian input files for selected geometries:
database input g16 force uhf def2-SVPD 00*/00*.fchk
database input g16 force uhf def2-TZVPD 00*/00*.fchk
database input g16 force uhf def2-QZVPD 00*/00*.fchk
  1. Generate slurm files for job scheduler:
database slurm g16 02-23:00 rrg-ayers-ab 0*/*def2svpd/*.com
database slurm g16 02-23:00 rrg-ayers-ab 0*/*def2tzvpd/*.com
database slurm g16 02-23:00 rrg-ayers-ab 0*/*def2qzvpd/*.com
  1. Submit jobs to scheduler:
database submit 0*/*def2svpd/*.sh
database submit 0*/*def2tzvpd/*.sh
database submit 0*/*def2qzvpd/*.sh