pymatflow

Workflow manager

Automates preparation and submission of DFT calculations for materials science simulations

GitHub

6 stars
1 watching
1 forks
Language: Python
last commit: over 4 years ago
Linked from 1 awesome list


Backlinks from these awesome lists:

Related projects:

RepositoryDescriptionStars
scm-nv/qmflowsAutomates tasks in computational chemistry simulations45
doyle-lab-ucla/auto-qchemAutomated workflow for generating and storing DFT calculations for organic molecules using Python and machine learning.88
pytask-dev/pytaskA workflow management system that facilitates reproducible data analyses115
scm-nv/plamsA toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations.67
d6t/d6tflowA Python library to build and manage complex data science workflows efficiently953
materialsproject/atomate2Automates complex materials science workflows using simple Python functions169
agnostiqhq/covalentA Python library for orchestrating machine-learning and high-performance computing workflows in heterogeneous environments785
materialsproject/fireworksA workflow management system designed to manage and execute high-throughput calculations in materials science applications.367
emited/flowAn implementation of a deep learning model for simulating physical processes in a way that integrates prior scientific knowledge54
chenxi116/tf-deeplabA TensorFlow implementation of DeepLab using ResNet 101 architecture22
jvalegre/aqmeAutomated workflows for quantum mechanical environments using Python.100
google-deepmind/tf2jaxConverts TensorFlow functions to equivalent JAX Python functions.109
illumina/pyflowA tool to manage tasks in the context of a task dependency graph using Python code.146
tauffer-consulting/dominoA platform that allows users to create and monitor complex workflows using a graphical interface and reusable Python code units155
pochemuto/alfred-help-workflowA tool to help users remember common Alfred workflow keywords73