Merge pull request #12 from cclib/dev/documentation

Dev/documentation

Author: vcanogil

docs/make.jl

@@ -5,20 +5,21 @@ DocMeta.setdocmeta!(Cclib, :DocTestSetup, :(using Cclib); recursive=true)
 
 makedocs(;
     modules=[Cclib],
-    authors="Felipe S. S. Schneider <[email protected]> and contributors",
-    repo="https://github.com/schneiderfelipe/Cclib.jl/blob/{commit}{path}#{line}",
+    authors="cclib development team",
+    repo="https://github.com/cclib/Cclib.jl",
     sitename="Cclib.jl",
     format=Documenter.HTML(;
         prettyurls=get(ENV, "CI", "false") == "true",
-        canonical="https://schneiderfelipe.github.io/Cclib.jl",
+        canonical="https://github.com/cclib/Cclib.jl",
         assets=String[],
     ),
     pages=[
         "Home" => "index.md",
+        "How to parse files" => "io.md",
     ],
 )
 
 deploydocs(;
-    repo="github.com/schneiderfelipe/Cclib.jl",
+    repo="https://github.com/cclib/Cclib.jl",
     devbranch="main",
 )

docs/src/index.md

@@ -1,15 +1,17 @@
-```@meta
-CurrentModule = Cclib
-```
+# Introduction
 
-# Cclib
+[Cclib.jl](https://github.com/cclib/Cclib.jl) is a Julia wrapper around [Cclib](https://cclib.github.io/index.html) - an open source library written in Python for parsing and interpreting the results of computational chemistry packages.
 
-Documentation for [Cclib](https://github.com/schneiderfelipe/Cclib.jl).
+It allows to perform natively in Julia the following:
 
-```@index
+- Parse data from the output files generated by computational chemistry programs, such as Gaussian, GAMESS, PSI4 etc.
+- Provide a consistent interface to the results of computational chemistry calculations, particularly those results that are useful for algorithms or visualization
+- Facilitate the implementation of algorithms that are not specific to a particular computational chemistry package
+- Maximize interoperability with other open source computational chemistry and cheminformatic software libraries
 
+# How to install
+To install [Cclib.jl](https://github.com/cclib/Cclib.jl), start up and type the following into the REPL.
+```julia
+Pkg.add("Cclib")
 ```
 
-```@autodocs
-Modules = [Cclib]
-```

docs/src/io.md

@@ -0,0 +1,26 @@
+# Reading files
+
+This page outlines how to access information store in computational chemistry output files.
+
+### Supported formats
+Properties that can be parsed and supported file formats can be found [here](https://cclib.github.io/data.html").
+
+### How to read files
+```Julia
+julia> using Cclib
+julia> mol = ccread("uracil_two.xyz")
+```
+The data is now stored in ```mol``` variable. To see what data it contains, we can use the ```keys``` function that comes with the standard library.
+```Julia
+julia> keys(mol)
+KeySet for a Dict{String, Any} with 4 entries. Keys:
+  "atomcoords"
+  "natom"
+  "atomnos"
+  "metadata"
+```
+Accessing the data is identical to how one would access data in a dictionary:
+```Julia
+julia> mol["natom"]
+12
+```