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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 StructHelpers ─────── v1.0.0
   Installed spglib_jll ────────── v1.16.5+0
   Installed EnumX ─────────────── v1.0.4
   Installed Spglib ────────────── v0.6.2
   Installed CrystallographyBase ─ v0.10.1
   Installed Functors ──────────── v0.4.5
   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`
  [1b8a1bdb] - AnonymousEnums v0.1.1
⌅ [93b1d1cd] ↓ CrystallographyBase v0.12.0 ⇒ v0.10.1
  [80545937] - CrystallographyCore v0.1.2
  [4e289a0a] + EnumX v1.0.4
  [d9f16b24] + Functors v0.4.5
  [51b62caa] ~ QuantumESPRESSOBase v0.11.0 `~/.julia/dev/QuantumESPRESSOBase` ⇒ v0.11.0
⌅ [f761d5c5] ↓ Spglib v0.8.0 ⇒ v0.6.2
  [4093c41a] + StructHelpers v1.0.0
⌅ [ac4a9f1e] ↓ spglib_jll v2.0.2+0 ⇒ v1.16.5+0
        Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m`
Precompiling project...
  ✓ EnumX
  ✓ StructHelpers
  ✓ spglib_jll
  ✓ Functors
  ✓ Spglib
  ✓ CrystallographyBase
  ✓ QuantumESPRESSOBase
  7 dependencies successfully precompiled in 8 seconds. 45 already precompiled.
  4 dependencies precompiled but different versions are currently loaded. Restart julia to access the new versions

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

Library outline

Index