Quality assurance

.gitignore

@@ -17,5 +17,4 @@ log_error/
 data/*
 deps/build.log
 
-!data/movie/
 !config_0.xyz

Project.toml

@@ -7,9 +7,7 @@ Arianna = "07692032-97b4-4f8d-80d7-e18df88d31a9"
 Comonicon = "863f3e99-da2a-4334-8734-de3dacbe5542"
 ComponentArrays = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66"
 ConcreteStructs = "2569d6c7-a4a2-43d3-a901-331e8e4be471"
-Coverage = "a2441757-f6aa-5fb2-8edb-039e3f45d037"
 DataStructures = "864edb3b-99cc-5e75-8d2d-829cb0a9cfe8"
-DelimitedFiles = "8bb1440f-4735-579b-a4ab-409b98df4dab"
 Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
@@ -19,10 +17,26 @@ TOML = "fa267f1f-6049-4f14-aa54-33bafae1ed76"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [compat]
-Arianna = "0.1.2"
-Comonicon = "1.0.8"
-Coverage = "1.6.1"
-DataStructures = "0.18.20"
-DelimitedFiles = "1.9.1"
-TOML = "1.0.3"
+Aqua = "0.8"
+Arianna = "0.1"
+Comonicon = "1.0"
+ComponentArrays = "0.15"
+ConcreteStructs = "0.2"
+DataStructures = "0.18"
+DelimitedFiles = "1.9"
+Distributions = "0.25"
+LinearAlgebra = "1.9"
+Printf = "1.9"
+StaticArrays = "1.9"
+Statistics = "1.9"
+TOML = "1"
+Test = "1.9"
 julia = "1.9"
+
+[extras]
+Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595"
+DelimitedFiles = "8bb1440f-4735-579b-a4ab-409b98df4dab"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[targets]
+test = ["Test", "DelimitedFiles", "Aqua"]

README.md

@@ -6,7 +6,9 @@
 
   [![license](https://img.shields.io/badge/license-GPL%203.0-red.svg)](https://github.com/TheDisorderedOrganization/ParticlesMC/blob/main/LICENSE)
   [![ci](https://github.com/TheDisorderedOrganization/ParticlesMC/actions/workflows/ci.yml/badge.svg)](https://github.com/TheDisorderedOrganization/ParticlesMC/actions/workflows/ci.yml)
+  [![Aqua QA](https://raw.githubusercontent.com/JuliaTesting/Aqua.jl/master/badge.svg)](https://github.com/JuliaTesting/Aqua.jl)
   [![codecov](https://codecov.io/gh/TheDisorderedOrganization/ParticlesMC/graph/badge.svg?token=URGL1HJOOI)](https://codecov.io/gh/TheDisorderedOrganization/ParticlesMC)
+
 </div>
 
 <p align="center">
@@ -18,7 +20,7 @@ ParticlesMC is a Julia package for performing atomic and molecular Monte Carlo s
 </p>
 
 <p align="center">
-  MC simulation of a 2D liquid. This example can be reproduced by running <code>particlesmc params.toml</code> in the <code>data/movie/</code> folder. Movie generated with <a href="https://www.ovito.org/"> ovito</a>.
+  MC simulation of a 2D liquid. This example can be reproduced by running <code>particlesmc params.toml</code> in the <code>examples/movie/</code> folder. Movie generated with <a href="https://www.ovito.org/"> ovito</a>.
 </p>
 
 ## Features

src/ParticlesMC.jl

@@ -39,7 +39,7 @@ end
 
 
 export callback_energy
-export nearest_image_distance
+#export nearest_image_distance
 export Model
 export Model, GeneralKG, JBB, BHHP, SoftSpheres, KobAndersen, Trimer
 export NeighbourList, LinkedList, CellList, EmptyList