diff --git a/.gitignore b/.gitignore index c8cc479..01dda35 100644 --- a/.gitignore +++ b/.gitignore @@ -17,5 +17,4 @@ log_error/ data/* deps/build.log -!data/movie/ !config_0.xyz diff --git a/Project.toml b/Project.toml index 27e1ea4..b5160e5 100644 --- a/Project.toml +++ b/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"] diff --git a/README.md b/README.md index 3890443..86a0af5 100644 --- a/README.md +++ b/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) +

@@ -18,7 +20,7 @@ ParticlesMC is a Julia package for performing atomic and molecular Monte Carlo s

- MC simulation of a 2D liquid. This example can be reproduced by running particlesmc params.toml in the data/movie/ folder. Movie generated with ovito. + MC simulation of a 2D liquid. This example can be reproduced by running particlesmc params.toml in the examples/movie/ folder. Movie generated with ovito.

## Features diff --git a/data/movie/inputframe.exyz b/examples/movie/inputframe.exyz similarity index 100% rename from data/movie/inputframe.exyz rename to examples/movie/inputframe.exyz diff --git a/data/movie/movie.gif b/examples/movie/movie.gif similarity index 100% rename from data/movie/movie.gif rename to examples/movie/movie.gif diff --git a/data/movie/params.toml b/examples/movie/params.toml similarity index 100% rename from data/movie/params.toml rename to examples/movie/params.toml diff --git a/mcmc_logo.png b/mcmc_logo.png deleted file mode 100644 index 61a27d4..0000000 Binary files a/mcmc_logo.png and /dev/null differ diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index e1e4a98..c05b0ee 100644 --- a/src/ParticlesMC.jl +++ b/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 diff --git a/test/test.yaml b/test/test.yaml deleted file mode 100644 index c3bf0c9..0000000 --- a/test/test.yaml +++ /dev/null @@ -1,16 +0,0 @@ -# General simulation parameters -steps: 10000 # Number of Monte Carlo sweep -nsim: 1 # Number of chains per input file -temperature: null # Overrides temperature of the system -density: null # Override density of the system -model: JBB # Override model -seed: 1 # Random number seeds - - -# Initial conditions -initial_positions: - - [1.0, 2.0, 3.0] # Position of particle 1 - - [2.0, 3.0, 4.0] # Position of particle 2 - - [3.0, 4.0, 5.0] # Position of particle 3 - - [4.0, 5.0, 6.0] # Position of particle 4 - # Add more particles as needed \ No newline at end of file