From 906c620b3912b6641b9773c87afd6555b5e94301 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Thu, 22 May 2025 12:20:49 +0200 Subject: [PATCH 1/3] Quality assurance --- Project.toml | 30 ++++++++++++++++++++++-------- README.md | 2 ++ src/ParticlesMC.jl | 2 +- 3 files changed, 25 insertions(+), 9 deletions(-) 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..195fc08 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,9 @@ [](https://github.com/TheDisorderedOrganization/ParticlesMC/blob/main/LICENSE) [](https://github.com/TheDisorderedOrganization/ParticlesMC/actions/workflows/ci.yml) + [](https://github.com/JuliaTesting/Aqua.jl) [](https://codecov.io/gh/TheDisorderedOrganization/ParticlesMC) +
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
From 81579b9659210ba8f8e8734e827cec3561e380f1 Mon Sep 17 00:00:00 2001
From: Romain Simon <93144534+romainljsimon@users.noreply.github.com>
Date: Thu, 22 May 2025 12:25:50 +0200
Subject: [PATCH 2/3] Clean up
---
.gitignore | 1 -
{data => examples}/movie/inputframe.exyz | 0
{data => examples}/movie/movie.gif | Bin
{data => examples}/movie/params.toml | 0
mcmc_logo.png | Bin 25526 -> 0 bytes
test/test.yaml | 16 ----------------
6 files changed, 17 deletions(-)
rename {data => examples}/movie/inputframe.exyz (100%)
rename {data => examples}/movie/movie.gif (100%)
rename {data => examples}/movie/params.toml (100%)
delete mode 100644 mcmc_logo.png
delete mode 100644 test/test.yaml
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/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 61a27d48097f284bb1672a5dfa0e0d329d0e66a1..0000000000000000000000000000000000000000
GIT binary patch
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@@ -20,7 +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 h4(Q`>7TV^Y}m3s`Jl>pL9`#1mlE&1qeyV!e_V=wR7
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SJ1VBs6ja7xRPX)vecv>3s16afe9O+Ox=r-~Fnf!iYl#
z7h=7Hta3gmMuX0N{1CxMlUp9iS$3tvaXeSWOCa`YmxvS7v))yV>k$N;yP 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.