dfttk
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Contents:
License
DFTTK: Density Functional Theory Tool Kit
Installation
Examples
Settings file
DFT job monitoring
Troubleshooting
MongoDB Virtual Machines (VM) hosting
Recipes
FAQ
Changelog
Contribution Guide
Releasing DFTTK
dfttk
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Welcome to dfttk’s documentation!
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Welcome to dfttk’s documentation!
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Contents:
License
DFTTK: Density Functional Theory Tool Kit
The goal and solution
High-throughput calculations
The main functions of DFTTK
DFTTK features
Installation
YPHON
Connect DFTTK to MongoDB server
Access MongoDB database from desktop
Examples
Settings file
File name instruction
Globale settings
Individual settings
Keywords in the file
Default settings
DFT job monitoring
Troubleshooting
Common troubleshooting
Troubleshooting Workflow
Common Errors
Custodian VasprunXMLValidator failed
MongoDB Virtual Machines (VM) hosting
VM operation
MongoDB operation
Recipes
Construct a series of Debye workflows by substituting into a template structure
ESPEI datasets from a QHA database
FAQ
What do the references to DFTTK-style or ESPEI-style configurations or occupancies mean?
Changelog
0.3.0 (2020-12-10)
September 17, 2020
September 3, 2020
0.2.2 (2020-08-18)
0.2 (2020-03-30)
0.1 (2018-08-28)
Contribution Guide
Project Goal
How to Contribute
Style Guidelines
Releasing DFTTK
Uploading to PyPI
Some useful commands are following
Indices and tables
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Index
Module Index
Search Page
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