QChem-PBS executes Q-Chem on a node via the scheduling system. It can replace omniqchem.csh and node_local_qchem.csh on venus, diabatical, and helium.
Download code with:
git clone [email protected]:subotnikgroup/qchem-pbs.git
Then add qchem-pbs to your path, perhaps in $HOME/bin.
Invocation is often as simple as:
qchem-pbs myqcjob.in
Which will schedule the job to be executed on a node in $QCSCRATCH, writing output to myqcjob.out. If you desire scratch files, append --save and they will be saved in ./run.
See qchem-pbs -h for help and more options including threads for parallel jobs and selecting memory limits.
To easily switch between multiple Q-Chem branches (e.g.: my-dev-branch and trunk), pass the --branch option:
qchem-pbs myqcjob.in --branch /path/to/my-dev-branch
QChem-PBS will set $QC appropriately and execute the Q-Chem you compiled. If you set the environmental variable $QCRT (e.g. in bash.rc) and my-branch is a subdirectory of $QCRT, you can do the same with:
qchem-pbs myqcjob.in -b my-dev-branch
The --dry-run option will check your Q-Chem environment and report errors:
qchem-pbs --dry-run test.in
...
Valid Q-Chem install not found at $QC!
$QCSCRATCH must be an absolute path!
Q-Chem requires that the variable QC_EXT_LIBS be set and exist!
Q-Chem requires that the variable QCAUX be set and exist!
Q-Chem requires that the variable QCPLATFORM be set!
...
Pull requests are welcome. Contact [email protected] if something seems broken.