As usual just clone. The best place to stick the repository is your home directory. In order to this just run:

cd $HOME
git clone https://github.com/mfherbst/dreuwBin.git

I will assume for this README.md, that this is exactly what you have done and give the instructions accordingly.

• The recommended way to setup is using the setup script setPATH.sh. In order to do so, you should add the following line at the end of your $HOME/.bashrc:

source $HOME/dreuwBin/setPATH.sh

Of course you can alternatively just copy or link individual files to your $HOME/bin folder or similar instead.

• If you want to use Tab completion you should furthermore create the file $HOME/.bash_completion, if it does not exist, and add to it:

for dir in dreuwBin; do
	[[ -f $HOME/$dir/enable.bash_completion && -r $HOME/$dir/enable.bash_completion ]] \
	 && source $HOME/$dir/enable.bash_completion
done

• Facilitate sending jobs to a cluster for performing calculations.
• The scripts parse the calculation input file and automatically determine the required queuing system parameters for each individual job.
• An appropriate job script is produced, but may be reviewed by the user before sending it off to the job queue.
• The way the queuing system parameters are determined is very flexible and may be influenced by the user in the follwing ways:
  • Commandline flags
  • Native parameters in the calculation program's input file (e.g. threads or memtotal for Q-Chem or %pal sections for ORCA)
  • Special QSYS directives (e.g. for walltime and memory), which may be placed in the input file as well, but are transparent to the program eventually executed.
  • A global configuration file with defaults for walltime, ...

• Send a command or a script to a cluster
• Optionally supply further files to copy to the cluster in order to perform the job.
• For example

send_command --copy blubba "cat blubba"

would first copy the file blubba to the compute cluster and then execute cat blubba, i.e. the job's output file would contain the content of blubba.

• Interactive PBS queuing system analysis and diagnosis toolkit.

• Login to a different host, but preserving the working directory
• I.e. we login and automatically cd to the same directory as locally.

• Lookup and download Gaussian basissets
• See github.com/mfherbst/look4bas for detauls.

The best way to do this is via Pull Request on github. Note that the request will only be merged if your changes satisfy the coding guidelines.

• For a list of authors and their contributions see AUTHORS.md.