MoleQueue is a desktop application for managing and coordinating computational tasks across local computers and remote computing resources. It provides a unified interface for submitting, monitoring and retrieving the results of scientific calculations and other computational jobs.
The application is particularly useful for researchers who need to run computational chemistry, molecular modelling and simulation software on different systems. Instead of interacting directly with each computing environment, users can define queues and programs that describe where and how calculations should execute.
MoleQueue can run programs locally or communicate with remote high-performance computing clusters through SSH and supported batch schedulers. It handles the staging of input files and collection of results, allowing desktop applications to interact with remote computing resources without implementing their own scheduling infrastructure.
The software is developed as part of the Open Chemistry project and integrates with other scientific applications through a lightweight communication interface.
This is free and open source software.
Key Features
- Manage computational jobs on local computers and remote high-performance computing resources.
- Configure multiple execution queues, each associated with a local or remote computing environment.
- Supports batch scheduling systems including Sun Grid Engine (SGE), PBS and SLURM.
- Uses SSH to communicate with remote computing systems and submit calculations.
- Define programs and reusable templates for configuring computational jobs.
- Stage input files before execution and retrieve output files when jobs complete.
- Monitor job execution, including queued, running, completed and failed states.
- Submit, query and cancel jobs through a standardised interface.
- System tray integration allows job management without keeping the main window open.
- Provides JSON-RPC 2.0 communication through local sockets for integration with scientific applications.
- Qt client library simplifies integration with C++ applications using signals and slots.
- Supports Python client integration using ZeroMQ.
- Provides logging facilities for diagnosing job execution and communication problems.
- Cross-platform support – runs on Linux, macOS, and Windows.
Website: github.com/OpenChemistry/molequeue
Support:
Developer: Kitware, Inc.
License: BSD 3-Clause ‘New’ or ‘Revised’ License
MoleQueue is written in C++. Learn C++ with our recommended free books and free tutorials.
Related Software
| Scientific Workflow and Job Management Tools | |
|---|---|
| quacc | Automate quantum chemistry and materials science simulations |
| pyiron_atomistics | Manage atomistic simulations and high-throughput research workflows |
| MoleQueue | Queue and manage computational jobs across systems |
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