QuantumESPRESSOExpress
Documentation for QuantumESPRESSOExpress.
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 QuantumESPRESSOExpressOr, equivalently, via the Pkg API:
julia> import Pkg; Pkg.add("QuantumESPRESSOExpress")Resolving package versions... Installed QuantumESPRESSOExpress ─ v0.5.9 Updating `~/work/QuantumESPRESSOExpress.jl/QuantumESPRESSOExpress.jl/docs/build/developers/Project.toml` [524a00d3] + QuantumESPRESSOExpress v0.5.9 Updating `~/work/QuantumESPRESSOExpress.jl/QuantumESPRESSOExpress.jl/docs/build/developers/Manifest.toml` ⌅ [df5135bc] + AbInitioSoftwareBase v0.6.5 [6b84a0a3] + AcuteML v0.11.3 [ec485272] + ArnoldiMethod v0.2.0 [30b0a656] + ArrayInterfaceCore v0.1.26 [49dc2e85] + Calculus v0.5.1 [d360d2e6] + ChainRulesCore v1.15.6 [9e997f8a] + ChangesOfVariables v0.1.4 [861a8166] + Combinatorics v1.0.2 [38540f10] + CommonSolve v0.2.3 [bbf7d656] + CommonSubexpressions v0.3.0 ⌅ [863f3e99] + Comonicon v0.12.18 ⌅ [34da2185] ↓ Compat v4.5.0 ⇒ v3.46.0 [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 v1.13.0 ⌃ [a93c6f00] + DataFrames v1.3.6 [e2d170a0] + DataValueInterfaces v1.0.0 [b429d917] + DensityInterface v0.4.0 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.12.2 [31c24e10] + Distributions v0.25.79 [ffbed154] + DocStringExtensions v0.9.2 [fa6b7ba4] + DualNumbers v0.6.8 [0438fec6] + EquationsOfState v4.0.0 [1eaa2786] + EquationsOfStateOfSolids v0.4.2 [b12df14e] + Express v0.9.2 [55351af7] + ExproniconLite v0.7.6 [8f5d6c58] + EzXML v1.1.0 [5789e2e9] + FileIO v1.16.0 [1a297f60] + FillArrays v0.13.5 [6a86dc24] + FiniteDiff v2.17.0 [59287772] + Formatting v0.4.2 [f6369f11] + ForwardDiff v0.10.33 ⌅ [d9f16b24] + Functors v0.2.8 [86223c79] + Graphs v1.7.4 [34004b35] + HypergeometricFunctions v0.3.11 [d25df0c9] + Inflate v0.1.3 [3587e190] + InverseFunctions v0.1.8 [41ab1584] + InvertedIndices v1.2.0 [92d709cd] + IrrationalConstants v0.1.1 [ceb4388c] + IsURL v0.2.0 [c8e1da08] + IterTools v1.4.0 [82899510] + IteratorInterfaceExtensions v1.0.0 [033835bb] + JLD2 v0.4.29 [692b3bcd] + JLLWrappers v1.4.1 [2ab3a3ac] + LogExpFunctions v0.3.19 ⌅ [2fda8390] + LsqFit v0.12.1 [d8e11817] + MLStyle v0.4.16 [1914dd2f] + MacroTools v0.5.10 [e1d29d7a] + Missings v1.0.2 [d41bc354] + NLSolversBase v7.8.3 [77ba4419] + NaNMath v1.0.1 [87e2bd06] + OptimBase v2.0.2 [90014a1f] + PDMats v0.11.16 [9b87118b] + PackageCompiler v2.1.1 [d96e819e] + Parameters v0.12.3 [7b2266bf] + PeriodicTable v1.1.3 [3a141323] + PolynomialRoots v1.0.0 [f27b6e38] + Polynomials v3.2.0 [2dfb63ee] + PooledArrays v1.4.2 [21216c6a] + Preferences v1.3.0 ⌅ [08abe8d2] + PrettyTables v1.3.1 [1b2dc2e6] + Pseudopotentials v0.8.1 [438e738f] + PyCall v1.94.1 [e44308e6] + PyFortran90Namelists v0.1.0 [5a1273f0] + PyQHA v0.1.1 [1fd47b50] + QuadGK v2.6.0 [95228164] + QuantumESPRESSO v0.8.0 [51b62caa] + QuantumESPRESSOBase v0.7.7 ⌅ [f713baf6] + QuantumESPRESSOCommands v0.6.3 [524a00d3] + QuantumESPRESSOExpress v0.5.9 [a4e7ca57] + QuantumESPRESSOFormatter v0.3.4 [a780ab42] + QuantumESPRESSOParser v0.3.10 [cbbcb084] + ReadableRegex v0.3.2 [3cdcf5f2] + RecipesBase v1.3.1 [189a3867] + Reexport v1.2.2 [05181044] + RelocatableFolders v1.0.0 [ae029012] + Requires v1.3.0 [79098fc4] + Rmath v0.7.0 ⌅ [f2b01f46] + Roots v1.2.0 [6c6a2e73] + Scratch v1.1.1 [efcf1570] + Setfield v1.1.1 [699a6c99] + SimpleTraits v0.9.4 ⌅ [6a97d125] + SimpleWorkflows v0.16.2 [a2af1166] + SortingAlgorithms v1.1.0 [276daf66] + SpecialFunctions v2.1.7 ⌅ [f761d5c5] + Spglib v0.5.3 [90137ffa] + StaticArrays v1.5.11 [1e83bf80] + StaticArraysCore v1.4.0 [82ae8749] + StatsAPI v1.5.0 [2913bbd2] + StatsBase v0.33.21 [4c63d2b9] + StatsFuns v1.0.1 [69024149] + StringEncodings v0.3.5 [4093c41a] + StructHelpers v0.1.5 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.10.0 [3bb67fe8] + TranscodingStreams v0.9.9 [410a4b4d] + Tricks v0.1.6 [0ca489f0] + TryCatch v0.1.1 [0fb2cfb0] + TypeTransform v0.1.3 [3a884ed6] + UnPack v1.0.2 [8030dd95] + UnifiedPseudopotentialFormat v0.4.1 [1986cc42] + Unitful v1.12.1 [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+1 [efe28fd5] + OpenSpecFun_jll v0.5.5+0 [f50d1b31] + Rmath_jll v0.3.0+0 [02c8fc9c] + XML2_jll v2.9.14+0 [ac4a9f1e] + spglib_jll v1.16.5+0 [8bb1440f] + DelimitedFiles [8ba89e20] + Distributed [9fa8497b] + Future [4af54fe1] + LazyArtifacts [1a1011a3] + SharedArrays [2f01184e] + SparseArrays [10745b16] + Statistics [4607b0f0] + SuiteSparse [8dfed614] + Test [05823500] + OpenLibm_jll v0.8.1+0 Info Packages marked with ⌃ and ⌅ have new versions available, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Precompiling project... ✓ QuantumESPRESSOExpress 1 dependency successfully precompiled in 18 seconds. 135 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
- Code of conduct
- Join the community forum
- Improve the documentation
- File a bug report
- Contribute code to
QuantumESPRESSOExpress - Step 1: decide what to work on
- Step 2: fork
QuantumESPRESSOExpress - Step 3: install
QuantumESPRESSOExpresslocally - 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 and design principles
- 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