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Simmate Documentation
GitHub
Home
Getting Started
Getting Started
Overview
1. Installation
1. Installation
Quick Start
a) Install Anaconda
b) Intro to the command line
c) Create your environment
d) Explore Simmate commands
e) Set up a Local Server
2. Workflows
2. Workflows
Quick Start
a) Configure the database
b) Make a input structure
c) View all workflows
d) Configure QE
e) Run a workflow
(extra) Submit to a cluster
3. Toolkit
3. Toolkit
Quick Start
a) Intro to Python (& Spyder)
b) The Structure class
e) Advanced classes
4. Database
4. Database
Quick Start
a) View data w. DBeaver
b) How tables are built
c) Workflow data
d) Third-party data
5. Custom workflows
5. Custom workflows
Quick Start
a) Basic workflows
b) Chemistry workflows
b) Class-based workflows
6. Custom apps & tables
6. Custom apps & tables
a) Create an app
b) Create a custom table
c) Adding app workflows
d) Extra app features
7. Use a cloud database
7. Use a cloud database
Quickstart
a) Private vs shared
b) Building a database
8. Computational resources
8. Computational resources
Quickstart
a) Intro to workers
Wrap up
Extra Examples
Extra Examples
Overview
Example-001
Example-002
Parameters
Full Guides
Full Guides
Overview
Website
Website
Setup & Config
REST API
Workflows
Workflows
Naming Conventions
Basic Use
Creating basic workflows
Creating nested workflows
Creating "S3" workflows
Database
Database
Overview
Basic use
Workflow data
Third-party data
Contributing data
Creating custom tables
Toolkit
Toolkit
Overview
PyMatGen Help
PyMatGen Help
Structure
Lattice
Sites
Composition
Contributing
Contributing
First time setup
Creating & submitting changes
Extra notes & tips
Maintainer notes
Apps
Apps
Overview
BadELF
Bader (henklman)
CLEASE
DeepMD
Evolutionary Searches
Materials Project
Quantum Espresso
VASP
VASP
Overview
Installation
Workflows
Warren Lab
Updates
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