QuantumESPRESSOParser

Documentation for QuantumESPRESSOParser.

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 QuantumESPRESSOParser

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("QuantumESPRESSOParser")   Resolving package versions...
   Installed QuantumESPRESSOParser ─ v0.5.5
    Updating `~/work/QuantumESPRESSOParser.jl/QuantumESPRESSOParser.jl/docs/build/developers/Project.toml`
  [a780ab42] + QuantumESPRESSOParser v0.5.5
    Updating `~/work/QuantumESPRESSOParser.jl/QuantumESPRESSOParser.jl/docs/build/developers/Manifest.toml`
  [df5135bc] + AbInitioSoftwareBase v0.10.1
  [7d9f7c33] + Accessors v0.1.42
  [1b8a1bdb] + AnonymousEnums v0.1.1
  [34da2185] + Compat v4.18.0
  [b5b47461] + ComposableCommands v0.2.0
  [a33af91c] + CompositionsBase v0.1.2
  [8f4d0f93] + Conda v1.10.2
  [5218b696] + Configurations v0.17.6
  [187b0558] + ConstructionBase v1.6.0
  [93b1d1cd] + CrystallographyBase v0.14.3
  [80545937] + CrystallographyCore v0.6.3
  [55351af7] + ExproniconLite v0.10.14
  [3587e190] + InverseFunctions v0.1.17
  [ceb4388c] + IsURL v0.2.0
  [692b3bcd] + JLLWrappers v1.7.1
  [682c06a0] + JSON v0.21.4
  [1914dd2f] + MacroTools v0.5.16
  [bac558e1] + OrderedCollections v1.8.1
  [69de0a69] + Parsers v2.8.3
  [438e738f] + PyCall v1.96.4
  [e44308e6] + PyFortran90Namelists v0.1.0
  [51b62caa] + QuantumESPRESSOBase v0.12.1
  [a780ab42] + QuantumESPRESSOParser v0.5.5
  [cbbcb084] + ReadableRegex v0.3.2
  [189a3867] + Reexport v1.2.2
  [90137ffa] + StaticArrays v1.9.15
  [1e83bf80] + StaticArraysCore v1.4.3
  [69024149] + StringEncodings v0.3.7
  [6ec83bb0] + StructEquality v2.1.0
  [1986cc42] + Unitful v1.24.0
  [a7773ee8] + UnitfulAtomic v1.0.0
  [da9c4bc3] + UnitfulEquivalences v0.2.0
  [81def892] + VersionParsing v1.3.0
  [ddb6d928] + YAML v0.4.14
  [94ce4f54] + Libiconv_jll v1.18.0+0
  [0dad84c5] + ArgTools v1.1.2
  [56f22d72] + Artifacts v1.11.0
  [2a0f44e3] + Base64 v1.11.0
  [f43a241f] + Downloads v1.6.0
  [7b1f6079] + FileWatching v1.11.0
  [b27032c2] + LibCURL v0.6.4
  [76f85450] + LibGit2 v1.11.0
  [8f399da3] + Libdl v1.11.0
  [37e2e46d] + LinearAlgebra v1.11.0
  [56ddb016] + Logging v1.11.0
  [d6f4376e] + Markdown v1.11.0
  [a63ad114] + Mmap v1.11.0
  [ca575930] + NetworkOptions v1.2.0
  [44cfe95a] + Pkg v1.11.0
  [9a3f8284] + Random v1.11.0
  [ea8e919c] + SHA v0.7.0
  [9e88b42a] + Serialization v1.11.0
  [a4e569a6] + Tar v1.10.0
  [cf7118a7] + UUIDs v1.11.0
  [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0
  [deac9b47] + LibCURL_jll v8.6.0+0
  [e37daf67] + LibGit2_jll v1.7.2+0
  [29816b5a] + LibSSH2_jll v1.11.0+1
  [c8ffd9c3] + MbedTLS_jll v2.28.6+0
  [14a3606d] + MozillaCACerts_jll v2023.12.12
  [4536629a] + OpenBLAS_jll v0.3.27+1
  [83775a58] + Zlib_jll v1.2.13+1
  [8e850b90] + libblastrampoline_jll v5.11.0+0
  [8e850ede] + nghttp2_jll v1.59.0+0
  [3f19e933] + p7zip_jll v17.4.0+2
Precompiling project...
   1658.3 ms  ✓ QuantumESPRESSOParser
  1 dependency successfully precompiled in 2 seconds. 78 already precompiled.
  1 dependency precompiled but a different version is currently loaded. Restart julia to access the new version. Otherwise, loading dependents of this package may trigger further precompilation to work with the unexpected 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
• • Install Julia
  • • Which version should I pick?
  • Install QuantumESPRESSOParser
  • Update QuantumESPRESSOParser
  • Uninstall and reinstall QuantumESPRESSOParser
• Contributing
• • Code of conduct
  • Join the community forum
  • Improve the documentation
  • File a bug report
  • Contribute code to QuantumESPRESSOParser
  • • Step 1: decide what to work on
    • Step 2: fork QuantumESPRESSOParser
    • Step 3: install QuantumESPRESSOParser locally
    • Step 4: checkout a new branch
    • Step 5: make changes
    • Step 6a: test your code changes
    • Step 6b: test your documentation changes
    • Step 7: make a pull request
    • Step 8: respond to comments
    • Step 9: cleaning up
• Style Guide
• • Formatting
  • • Run JuliaFormatter
    • Use the Julia extension for Visual Studio Code
• 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
• • Installation problems
  • • Cannot find the julia executable
  • Loading QuantumESPRESSOParser
  • • Julia compiles/loads slow

Library outline

Index