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reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["hpc","lsf","moab","python","queue-manager","sge","slurm","torque"],"created_at":"2024-08-02T15:01:23.475Z","updated_at":"2026-01-25T13:05:29.572Z","avatar_url":"https://github.com/pyiron.png","language":"Python","funding_links":[],"categories":["Python"],"sub_categories":[],"readme":"# pysqa\n\n[![Pipeline](https://github.com/pyiron/pysqa/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/pysqa/actions/workflows/pipeline.yml)\n[![Documentation Status](https://readthedocs.org/projects/pysqa/badge/?version=latest)](https://pysqa.readthedocs.io/en/latest/?badge=latest)\n[![codecov](https://codecov.io/gh/pyiron/pysqa/graph/badge.svg?token=N753OWIAUW)](https://codecov.io/gh/pyiron/pysqa)\n[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/pyiron/pysqa/HEAD?labpath=example_config.ipynb)\n![GitHub Repo stars](https://img.shields.io/github/stars/pyiron/pysqa)\n\nHigh-performance computing (HPC) does not have to be hard. In this context the aim of the Python Simple Queuing System \nAdapter (`pysqa`) is to simplify the submission of tasks from python to HPC clusters as easy as starting another \n`subprocess` locally. This is achieved based on the assumption that even though modern HPC queuing systems offer a wide \nrange of different configuration options, most users submit the majority of their jobs with very similar parameters. \n\nTherefore, in `pysqa` users define submission script templates once and reuse them to submit many different tasks and \nworkflows afterwards. These templates are defined in the [jinja2 template language](https://palletsprojects.com/p/jinja/),\nso current submission scripts can be easily converted to templates. In addition, to the submission of new tasks to HPC\nqueuing systems, `pysqa` also allows the users to track the progress of their tasks, delete them or enable reservations \nusing the built-in functionality of the queuing system. Finally, `pysqa` enables remote connections to HPC clusters \nusing SSH including support for two factor authentication via [pyauthenticator](https://github.com/jan-janssen/pyauthenticator), \nthis allows the users to submit task from a python process on their local workstation to remote HPC clusters.\n\nAll this functionality is available from both the [Python interface](https://pysqa.readthedocs.io/en/latest/example.html) \nas well as the [command line interface](https://pysqa.readthedocs.io/en/latest/command.html). \n\n## Features\nThe core feature of `pysqa` is the communication to HPC queuing systems including ([Flux](https://pysqa.readthedocs.io/en/latest/queue.html#flux), \n[LFS](https://pysqa.readthedocs.io/en/latest/queue.html#lfs), [MOAB](https://pysqa.readthedocs.io/en/latest/queue.html#moab), \n[SGE](https://pysqa.readthedocs.io/en/latest/queue.html#sge), [SLURM](https://pysqa.readthedocs.io/en/latest/queue.html#slurm) \nand [TORQUE](https://pysqa.readthedocs.io/en/latest/queue.html#torque)). This includes: \n\n* `QueueAdapter().submit_job()` - Submission of new tasks to the queuing system. \n* `QueueAdapter().get_queue_status()` - List of calculation currently waiting or running on the queuing system. \n* `QueueAdapter().delete_job()` - Deleting calculation which are currently waiting or running on the queuing system. \n* `QueueAdapter().queue_list` - List of available queue templates created by the user.\n* `QueueAdapter().config` - Templates to a specific number of cores, run time or other computing resources. With \n  integrated checks if a given submitted task follows these restrictions. \n\nIn addition to these core features, `pysqa` is continuously extended to support more use cases for a larger group of \nusers. These new features include the support for remote queuing systems: \n\n* Remote connection via the secure shell protocol (SSH) to access remote HPC clusters.\n* Transfer of files to and from remote HPC clusters, based on a predefined mapping of the remote file system into the \n  local file system. \n* Support for both individual connections as well as continuous connections depending on the network availability. \n\nFinally, 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) \nfrom within `pysqa`, which are represented to the user as a single resource. \n\n## Documentation\n\n* [Installation](https://pysqa.readthedocs.io/en/latest/installation.html)\n  * [pypi-based installation](https://pysqa.readthedocs.io/en/latest/installation.html#pypi-based-installation)\n  * [conda-based installation](https://pysqa.readthedocs.io/en/latest/installation.html#conda-based-installation)\n* [Queuing Systems](https://pysqa.readthedocs.io/en/latest/queue.html)\n  * [Flux](https://pysqa.readthedocs.io/en/latest/queue.html#flux)\n  * [LFS](https://pysqa.readthedocs.io/en/latest/queue.html#lfs)\n  * [MOAB](https://pysqa.readthedocs.io/en/latest/queue.html#moab)\n  * [SGE](https://pysqa.readthedocs.io/en/latest/queue.html#sge)\n  * [SLURM](https://pysqa.readthedocs.io/en/latest/queue.html#slurm)\n  * [TORQUE](https://pysqa.readthedocs.io/en/latest/queue.html#torque)\n* [Python Interface Dynamic](https://pysqa.readthedocs.io/en/latest/example_queue_type.html)\n  * [Submit job to queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#submit-job-to-queue)\n  * [Show jobs in queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#show-jobs-in-queue)\n  * [Delete job from queue](https://pysqa.readthedocs.io/en/latest/example_queue_type.html#delete-job-from-queue)\n* [Python Interface Config](https://pysqa.readthedocs.io/en/latest/example_config.html)\n  * [List available queues](https://pysqa.readthedocs.io/en/latest/example_config.html#list-available-queues)\n  * [Submit job to queue](https://pysqa.readthedocs.io/en/latest/example_config.html#submit-job-to-queue)\n  * [Show jobs in queue](https://pysqa.readthedocs.io/en/latest/example_config.html#show-jobs-in-queue)\n  * [Delete job from queue](https://pysqa.readthedocs.io/en/latest/example_config.html#delete-job-from-queue)\n* [Command Line Interface](https://pysqa.readthedocs.io/en/latest/command.html)\n  * [Submit job](https://pysqa.readthedocs.io/en/latest/command.html#submit-job)\n  * [Enable reservation](https://pysqa.readthedocs.io/en/latest/command.html#enable-reservation)\n  * [List jobs](https://pysqa.readthedocs.io/en/latest/command.html#list-jobs)\n  * [Delete job](https://pysqa.readthedocs.io/en/latest/command.html#delete-job)\n  * [List files](https://pysqa.readthedocs.io/en/latest/command.html#list-files)\n  * [Help](https://pysqa.readthedocs.io/en/latest/command.html#help)\n* [Advanced Configuration](https://pysqa.readthedocs.io/en/latest/advanced.html)\n  * [Remote HPC Configuration](https://pysqa.readthedocs.io/en/latest/advanced.html#remote-hpc-configuration)\n  * [Access to Multiple HPCs](https://pysqa.readthedocs.io/en/latest/advanced.html#access-to-multiple-hpcs)\n* [Debugging](https://pysqa.readthedocs.io/en/latest/debug.html)\n  * [Local Queuing System](https://pysqa.readthedocs.io/en/latest/debug.html#local-queuing-system)\n  * [Remote HPC](https://pysqa.readthedocs.io/en/latest/debug.html#remote-hpc)\n\n## License\n`pysqa` is released under the [BSD license](https://github.com/pyiron/pysqa/blob/main/LICENSE) . It is a spin-off of the \n[pyiron project](https://pyiron.org) therefore if you use `pysqa` for calculation which result in a scientific \npublication, please cite: \n\n    @article{pyiron-paper,\n      title = {pyiron: An integrated development environment for computational materials science},\n      journal = {Computational Materials Science},\n      volume = {163},\n      pages = {24 - 36},\n      year = {2019},\n      issn = {0927-0256},\n      doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},\n      url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},\n      author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},\n      keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},\n    }\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpysqa","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fpysqa","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpysqa/lists"}