QuantumESPRESSOBase
Documentation for QuantumESPRESSOBase.
QuantumESPRESSOBase.jl declares basic data types and methods for manipulating crystal structures, generating input files for Quantum ESPRESSO, error checking before running, etc. It is written purely in the language Julia.
Please cite this package as:
Q. Zhang, C. Gu, J. Zhuang et al., express
: extensible, high-level workflows for swifter ab initio materials modeling, Computer Physics Communications, 108515, doi: https://doi.org/10.1016/j.cpc.2022.108515.
The BibTeX format is:
@article{ZHANG2022108515,
title = {express: extensible, high-level workflows for swifter ab initio materials modeling},
journal = {Computer Physics Communications},
pages = {108515},
year = {2022},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2022.108515},
url = {https://www.sciencedirect.com/science/article/pii/S001046552200234X},
author = {Qi Zhang and Chaoxuan Gu and Jingyi Zhuang and Renata M. Wentzcovitch},
keywords = {automation, workflow, high-level, high-throughput, data lineage}
}
We also have an arXiv prepint.
See the Index for the complete list of documented functions and types.
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.
Installation
The package can be installed with the Julia package manager. From the Julia REPL, type ]
to enter the Pkg REPL mode and run:
pkg> add QuantumESPRESSOBase
Or, equivalently, via the Pkg
API:
julia> import Pkg; Pkg.add("QuantumESPRESSOBase")
Resolving package versions... Installed QuantumESPRESSOBase ─ v0.11.0 Updating `~/work/QuantumESPRESSOBase.jl/QuantumESPRESSOBase.jl/docs/Project.toml` [51b62caa] ~ QuantumESPRESSOBase v0.11.0 `~/.julia/dev/QuantumESPRESSOBase` ⇒ v0.11.0 Updating `~/work/QuantumESPRESSOBase.jl/QuantumESPRESSOBase.jl/docs/Manifest.toml` [51b62caa] ~ QuantumESPRESSOBase v0.11.0 `~/.julia/dev/QuantumESPRESSOBase` ⇒ v0.11.0 Precompiling project... ✓ QuantumESPRESSOBase 1 dependency successfully precompiled in 3 seconds. 52 already precompiled. 1 dependency precompiled but a different version is currently loaded. Restart julia to access the new version
Documentation
- STABLE — documentation of the most recently tagged version.
- DEV — documentation of the in-development version.
Project status
The package is tested against, and being developed for, Julia 1.6
and above on Linux, macOS, and Windows.
Questions and contributions
Usage questions can be posted on our discussion page.
Contributions are very welcome, as are feature requests and suggestions. Please open an issue if you encounter any problems. The Contributing page has a few guidelines that should be followed when opening pull requests and contributing code.
Manual outline
- Installation Guide
- Contributing
- Style Guide
- Design Principles
- Consistency vs adherence
- Community contribution guidelines
- Open source contributions are allowed to start small and grow over time
- Generic code is preferred unless code is known to be specific
- Internal types should match the types used by users when possible
- Trait definition and adherence to generic interface is preferred when possible
- Macros should be limited and only be used for syntactic sugar
- Errors should be caught as high as possible, and error messages should be contextualized for newcomers
- Subpackaging and interface packages is preferred over conditional modules via Requires.jl
- Functions should either attempt to be non-allocating and reuse caches, or treat inputs as immutable
- Out-of-place and immutability is preferred when sufficient performant
- Tests should attempt to cover a wide gamut of input types
- When in doubt, a submodule should become a subpackage or separate package
- Globals should be avoided whenever possible
- Type-stable and type-grounded code is preferred wherever possible
- Closures should be avoided whenever possible
- Numerical functionality should use the appropriate generic numerical interfaces
- Functions should capture one underlying principle
- Internal choices should be exposed as options whenever possible
- Prefer code reuse over rewrites whenever possible
- Prefer to not shadow functions
- Troubleshooting
Library outline
Index
QuantumESPRESSOBase.QuantumESPRESSOInput
QuantumESPRESSOBase.getoption
QuantumESPRESSOBase.optionpool
CrystallographyBase.Lattice
QuantumESPRESSOBase.PWscf.AtomicPosition
QuantumESPRESSOBase.PWscf.AtomicPositionsCard
QuantumESPRESSOBase.PWscf.AtomicSpecies
QuantumESPRESSOBase.PWscf.AtomicSpeciesCard
QuantumESPRESSOBase.PWscf.BandsNamelist
QuantumESPRESSOBase.PWscf.CellNamelist
QuantumESPRESSOBase.PWscf.CellParametersCard
QuantumESPRESSOBase.PWscf.ControlNamelist
QuantumESPRESSOBase.PWscf.DosNamelist
QuantumESPRESSOBase.PWscf.ElectronsNamelist
QuantumESPRESSOBase.PWscf.GammaPointCard
QuantumESPRESSOBase.PWscf.IonsNamelist
QuantumESPRESSOBase.PWscf.KMeshCard
QuantumESPRESSOBase.PWscf.PWInput
QuantumESPRESSOBase.PWscf.SpecialPointsCard
QuantumESPRESSOBase.PWscf.SystemNamelist
AbInitioSoftwareBase.getpseudodir
AbInitioSoftwareBase.listpotentials
CrystallographyBase.cellvolume
QuantumESPRESSOBase.PWscf.convertoption
QuantumESPRESSOBase.PWscf.getxmldir
QuantumESPRESSOBase.PWscf.isoptional
QuantumESPRESSOBase.PWscf.isrequired
QuantumESPRESSOBase.PWscf.listwfcfiles
QuantumESPRESSOBase.PHonon.DynmatNamelist
QuantumESPRESSOBase.PHonon.MatdynNamelist
QuantumESPRESSOBase.PHonon.PhNamelist
QuantumESPRESSOBase.PHonon.Q2rNamelist
QuantumESPRESSOBase.PHonon.relayinfo