A simple library to automate creation (and execution) of quantum chemistry jobs. Generic enough to handle all kinds of things.
Requires python 3.5 (or newer)
pip install https://github.com/peterspackman/qcpy/archive/master.zip
The library is populated by the following basic structures:
- Templates
- Jobs
- Runners
For input file based programs we have templates e.g for a g09 single point energy calculation:
# {{job.method}}/{{job.basis_set}}
{{job.name}}
{{geom.charge}} {{geom.multiplicity}}
{%- for line in geom.as_lines(line_format="g09") %}
{{ '%s' | format(line)}}
{%- endfor %}
{{'\n'}}
Jobs basically consist of running a calculation, with optional dependencies and postprocessing.
Different kinds of 'runners' for running jobs locally, remotely on PBS/Slurm (planned) etc.