qmflows
Workflow manager
Automates tasks in computational chemistry simulations
This library tackles the construction and efficient execution of computational chemistry workflows
45 stars
9 watching
9 forks
Language: Python
last commit: 10 months ago
Linked from 1 awesome list
automationbioinformaticschemistrymaterialspython-3quantum-mechanicssciencescientific-workflows
tilde-lab/awesome-materials-informaticsRelated projects:
| Repository | Description | Stars |
|---|---|---|
| scm-nv/plams | A toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations. | 67 |
 agnostiqhq/covalent | A Python library for orchestrating machine-learning and high-performance computing workflows in heterogeneous environments | 779 |
 jvalegre/aqme | Automated workflows for quantum mechanical environments using Python. | 99 |
 deqitang/pymatflow | Automates preparation and submission of DFT calculations for materials science simulations | 5 |
 quantum-accelerators/quacc | A platform for running computational materials science and quantum chemistry workflows on various computing resources. | 182 |
 sunqm/pyscf | A Python module for performing quantum chemical simulations of chemistry. | 68 |
 3d-e-chem/3d-e-chem-vm | A virtual machine with pre-installed software and sample data for running 3D-e-Chem workflow simulations. | 16 |
 geekq/workflow | An API for modeling and interacting with workflow states and transitions in a state-machine-inspired way | 1,763 |
 symfony/workflow | Tools for designing and managing the flow of a system | 595 |
 languagemachines/luiginlp | A workflow management system for Natural Language Processing tasks | 21 |
 simonmesmith/agentflow | Tools for defining and executing complex workflows powered by large language models. | 280 |
 nipy/nipype | A framework that simplifies workflow design and interaction between neuroimaging packages | 750 |
 gc3pie/gc3pie | A suite of Python classes and tools for managing computational workflows on diverse Grids and clusters | 44 |
 doyle-lab-ucla/auto-qchem | Automated workflow for generating and storing DFT calculations for organic molecules using Python and machine learning. | 88 |
 rbarrois/django_xworkflows | A library that enables workflow management with Django models | 106 |