QuantumESPRESSOFormatter

Documentation for QuantumESPRESSOFormatter.

Format the input files of Quantum ESPRESSO in a more readable way.

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 QuantumESPRESSOFormatter

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("QuantumESPRESSOFormatter")   Resolving package versions...
    Updating `~/.julia/packages/QuantumESPRESSOFormatter/djE0B/docs/build/developers/Project.toml`
  [a4e7ca57] + QuantumESPRESSOFormatter v0.3.5
    Updating `~/.julia/packages/QuantumESPRESSOFormatter/djE0B/docs/build/developers/Manifest.toml`
  [df5135bc] + AbInitioSoftwareBase v0.9.1
  [861a8166] + Combinatorics v1.0.2
  [8f4d0f93] + Conda v1.7.0
  [5218b696] + Configurations v0.17.4
  [187b0558] + ConstructionBase v1.4.1
  [150eb455] + CoordinateTransformations v0.6.2
  [5a653867] + Counters v0.3.3
⌅ [3bff3928] + Crystallography v0.5.1
⌅ [93b1d1cd] + CrystallographyBase v0.5.2
  [9a962f9c] + DataAPI v1.14.0
  [a93c6f00] + DataFrames v1.4.4
  [e2d170a0] + DataValueInterfaces v1.0.0
⌅ [55351af7] + ExproniconLite v0.7.11
  [59287772] + Formatting v0.4.2
⌅ [d9f16b24] + Functors v0.2.8
  [41ab1584] + InvertedIndices v1.2.0
  [ceb4388c] + IsURL v0.2.0
  [c8e1da08] + IterTools v1.4.0
  [82899510] + IteratorInterfaceExtensions v1.0.0
  [692b3bcd] + JLLWrappers v1.4.1
  [b964fa9f] + LaTeXStrings v1.3.0
  [d8e11817] + MLStyle v0.4.16
  [1914dd2f] + MacroTools v0.5.10
  [e1d29d7a] + Missings v1.1.0
  [d96e819e] + Parameters v0.12.3
  [7b2266bf] + PeriodicTable v1.1.3
  [2dfb63ee] + PooledArrays v1.4.2
  [08abe8d2] + PrettyTables v2.2.2
  [438e738f] + PyCall v1.95.1
  [e44308e6] + PyFortran90Namelists v0.1.0
  [51b62caa] + QuantumESPRESSOBase v0.7.8
  [a4e7ca57] + QuantumESPRESSOFormatter v0.3.5
  [a780ab42] + QuantumESPRESSOParser v0.3.10
  [cbbcb084] + ReadableRegex v0.3.2
  [189a3867] + Reexport v1.2.2
  [efcf1570] + Setfield v1.1.1
  [a2af1166] + SortingAlgorithms v1.1.0
⌅ [f761d5c5] + Spglib v0.5.3
  [90137ffa] + StaticArrays v1.5.12
  [1e83bf80] + StaticArraysCore v1.4.0
  [69024149] + StringEncodings v0.3.6
  [892a3eda] + StringManipulation v0.3.0
  [4093c41a] + StructHelpers v0.1.5
  [3783bdb8] + TableTraits v1.0.1
  [bd369af6] + Tables v1.10.0
  [3a884ed6] + UnPack v1.0.2
  [1986cc42] + Unitful v1.12.2
  [a7773ee8] + UnitfulAtomic v1.0.0
  [81def892] + VersionParsing v1.3.0
  [ddb6d928] + YAML v0.4.8
  [1d63c593] + LLVMOpenMP_jll v15.0.4+0
  [94ce4f54] + Libiconv_jll v1.16.1+2
  [ac4a9f1e] + spglib_jll v1.16.5+0
  [9fa8497b] + Future
  [2f01184e] + SparseArrays
  [10745b16] + Statistics
  [8dfed614] + Test
        Info Packages marked with ⌅ have new versions available but cannot be upgraded. To see why use `status --outdated -m`

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