AiiDA-VASP
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Getting started
1. General notes about the setup
2a. Setup a regular Python environment
2b. Setup the Conda environment
3. Install RabbitMQ
4. Install and configure a database
5. Install the plugin
6. How to interact with AiiDA
7. Create a profile
8. Create a computer
9. Create a code
10. Upload potential datasets to the AiiDA database
11. Test launch a VASP calculation
Tutorials
1. First introduction to FCC Si
2. Equilibrium volume of FCC Si
3. Equilibrium volume of FCC Si, take 2
4. FCC Si density of states
5. Running VASP calculations explicitly
6. Writing bulk modulus script
7. Writing bulk modulus workchain
8. Band structure for the electrons
A daily life with AiiDA-VASP
Concepts
Parameters
Potentials
Calculations
Workchains
Workflows
Parsing
Immigrations
Workflows
Using bundled workflows
Designing and composing workflows
Calculations
VASP calculation
VASP to Wannier90 calculation
Immigrator calculation
Workchains
VASP workchain
Verify workchain
Relax workchain
Converge workchain
Bands workchain
Master workchain
Writing workchains
Developments
General information
Adapting and Extending
Running tests
Changelog
AiiDA-VASP
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Verify workchain
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