AbInitioSoftwareBase

AbInitioSoftwareBase.jl is an interface package that defines some common API shared by some packages that represent different ab initio software like Quantum ESPRESSO, VASP, etc. The API will be extended in QuantumESPRESSOBase.jl, etc.

The code is hosted on GitHub, with some continuous integration services to test its validity.

This repository is created and maintained by singularitti. You are very welcome to contribute.

Compatibility

• Julia version: v1.0.0 to v1.6.1
• Dependencies:
  • Configurations.jl v0.3.0 and above
  • IsURL.jl v0.2.0 and above
  • JSON.jl v0.20.0 and above
  • MPICH_jll.jl v3.3 and above
  • TOML.jl v1.0 and above
  • YAML.jl v0.3.0 and above
  • Preferences.jl v1.0.0 and above
• OS: macOS, Linux, Windows, and FreeBSD
• Architecture: x86, x64, ARM

Manual Outline

• Installation
• • Reinstall
• How to develop this package by yourself
• • Download the project
  • Instantiate the project
  • How to build docs
  • How to run tests
• Troubleshooting
• • Installation problems
  • • Cannot find the Julia executable
  • Loading settings
  • • Error parsing YAML files
• AbInitioSoftwareBase module
• • Public interfaces

Index

• AbInitioSoftwareBase.Card
• AbInitioSoftwareBase.Commands.CommandConfig
• AbInitioSoftwareBase.FormatConfig
• AbInitioSoftwareBase.Input
• AbInitioSoftwareBase.InputEntry
• AbInitioSoftwareBase.Namelist
• AbInitioSoftwareBase.Commands.mpiexec
• AbInitioSoftwareBase.groupname
• AbInitioSoftwareBase.load
• AbInitioSoftwareBase.loads
• AbInitioSoftwareBase.of_format
• AbInitioSoftwareBase.save
• AbInitioSoftwareBase.writetxt