pysqa

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Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

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# pysqa

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High-performance computing (HPC) does not have to be hard. In this context the aim of the Python Simple Queuing System 
Adapter (`pysqa`) is to simplify the submission of tasks from python to HPC clusters as easy as starting another 
`subprocess` locally. This is achieved based on the assumption that even though modern HPC queuing systems offer a wide 
range of different configuration options, most users submit the majority of their jobs with very similar parameters.

Therefore, in `pysqa` users define submission script templates once and reuse them to submit many different tasks and 
workflows afterwards. These templates are defined in the [jinja2 template language](https://palletsprojects.com/p/jinja/),
so current submission scripts can be easily converted to templates. In addition, to the submission of new tasks to HPC
queuing systems, `pysqa` also allows the users to track the progress of their tasks, delete them or enable reservations 
using the built-in functionality of the queuing system. Finally, `pysqa` enables remote connections to HPC clusters 
using SSH including support for two factor authentication via [pyauthenticator](https://github.com/jan-janssen/pyauthenticator), 
this allows the users to submit task from a python process on their local workstation to remote HPC clusters.

All this functionality is available from both the [Python interface](https://pysqa.readthedocs.io/en/latest/example.html) 
as well as the [command line interface](https://pysqa.readthedocs.io/en/latest/command.html).

## Features
The core feature of `pysqa` is the communication to HPC queuing systems including ([Flux](https://pysqa.readthedocs.io/en/latest/queue.html#flux), 
[LSF](https://pysqa.readthedocs.io/en/latest/queue.html#lsf), [MOAB](https://pysqa.readthedocs.io/en/latest/queue.html#moab), 
[SGE](https://pysqa.readthedocs.io/en/latest/queue.html#sge), [SLURM](https://pysqa.readthedocs.io/en/latest/queue.html#slurm) 
and [TORQUE](https://pysqa.readthedocs.io/en/latest/queue.html#torque)). This includes:

* `QueueAdapter().submit_job()` - Submission of new tasks to the queuing system. 
* `QueueAdapter().get_queue_status()` - List of calculation currently waiting or running on the queuing system. 
* `QueueAdapter().delete_job()` - Deleting calculation which are currently waiting or running on the queuing system. 
* `QueueAdapter().queue_list` - List of available queue templates created by the user.
* `QueueAdapter().config` - Templates to a specific number of cores, run time or other computing resources. With 
  integrated checks if a given submitted task follows these restrictions.

In addition to these core features, `pysqa` is continuously extended to support more use cases for a larger group of 
users. These new features include the support for remote queuing systems:

* Remote connection via the secure shell protocol (SSH) to access remote HPC clusters.
* Transfer of files to and from remote HPC clusters, based on a predefined mapping of the remote file system into the 
  local file system. 
* Support for both individual connections as well as continuous connections depending on the network availability.

Finally, there is current work in progress to support a combination of [multiple local and remote queuing systems](https://pysqa.readthedocs.io/en/latest/advanced.html) 
from within `pysqa`, which are represented to the user as a single resource.

## Documentation

* [Installation](https://pysqa.readthedocs.io/en/latest/installation.html)
  * [pypi-based installation](https://pysqa.readthedocs.io/en/latest/installation.html#pypi-based-installation)
  * [conda-based installation](https://pysqa.readthedocs.io/en/latest/installation.html#conda-based-installation)
* [Queuing Systems](https://pysqa.readthedocs.io/en/latest/queue.html)
  * [Flux](https://pysqa.readthedocs.io/en/latest/queue.html#flux)
  * [LSF]](https://pysqa.readthedocs.io/en/latest/queue.html#lsf)
  * [MOAB](https://pysqa.readthedocs.io/en/latest/queue.html#moab)
  * [SGE](https://pysqa.readthedocs.io/en/latest/queue.html#sge)
  * [SLURM](https://pysqa.readthedocs.io/en/latest/queue.html#slurm)
  * [TORQUE](https://pysqa.readthedocs.io/en/latest/queue.html#torque)
* [Python Interface Dynamic](https://pysqa.readthedocs.io/en/latest/example_queue_type.html)
  * [Submit job to queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#submit-job-to-queue)
  * [Show jobs in queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#show-jobs-in-queue)
  * [Delete job from queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#delete-job-from-queue)
* [Python Interface Config](https://pysqa.readthedocs.io/en/latest/example_config.html)
  * [List available queues](https://pysqa.readthedocs.io/en/latest/example_config.html#list-available-queues)
  * [Submit job to queue](https://pysqa.readthedocs.io/en/latest/example_config.html#submit-job-to-queue)
  * [Show jobs in queue](https://pysqa.readthedocs.io/en/latest/example_config.html#show-jobs-in-queue)
  * [Delete job from queue](https://pysqa.readthedocs.io/en/latest/example_config.html#delete-job-from-queue)
* [Command Line Interface](https://pysqa.readthedocs.io/en/latest/command.html)
  * [Submit job](https://pysqa.readthedocs.io/en/latest/command.html#submit-job)
  * [Enable reservation](https://pysqa.readthedocs.io/en/latest/command.html#enable-reservation)
  * [List jobs](https://pysqa.readthedocs.io/en/latest/command.html#list-jobs)
  * [Delete job](https://pysqa.readthedocs.io/en/latest/command.html#delete-job)
  * [List files](https://pysqa.readthedocs.io/en/latest/command.html#list-files)
  * [Help](https://pysqa.readthedocs.io/en/latest/command.html#help)
* [Advanced Configuration](https://pysqa.readthedocs.io/en/latest/advanced.html)
  * [Remote HPC Configuration](https://pysqa.readthedocs.io/en/latest/advanced.html#remote-hpc-configuration)
  * [Access to Multiple HPCs](https://pysqa.readthedocs.io/en/latest/advanced.html#access-to-multiple-hpcs)
* [Debugging](https://pysqa.readthedocs.io/en/latest/debug.html)
  * [Local Queuing System](https://pysqa.readthedocs.io/en/latest/debug.html#local-queuing-system)
  * [Remote HPC](https://pysqa.readthedocs.io/en/latest/debug.html#remote-hpc)

## Contributing
Contributions are welcome! Please see the [contribution guidelines](CONTRIBUTING.md) for how to report issues, 
request features, seek support and submit code, and the [code of conduct](CODE_OF_CONDUCT.md) for our community 
standards. Bugs and feature requests are tracked on the [issue tracker](https://github.com/pyiron/pysqa/issues).

## License
`pysqa` is released under the [BSD license](https://github.com/pyiron/pysqa/blob/main/LICENSE) . It is a spin-off of the 
[pyiron project](https://pyiron.org) therefore if you use `pysqa` for calculation which result in a scientific 
publication, please cite:

@article{pyiron-paper,
      title = {pyiron: An integrated development environment for computational materials science},
      journal = {Computational Materials Science},
      volume = {163},
      pages = {24 - 36},
      year = {2019},
      issn = {0927-0256},
      doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
      url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
      author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
      keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
    }

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