From e67bbc4bd42f259d1beb23aba0f59f74cf343f9e Mon Sep 17 00:00:00 2001
From: Valentin Churavy <vchuravy@users.noreply.github.com>
Date: Sat, 4 Nov 2023 10:30:09 -0400
Subject: [PATCH] Support manually closing and lmp instance (#36)

* Support manually closing and lmp instance

* Update src/LAMMPS.jl

* Update src/LAMMPS.jl

* update CI

* Update src/LAMMPS.jl

* Update .github/workflows/CI.yml
---
 .github/workflows/CI.yml            | 12 +++---------
 .github/workflows/Documentation.yml |  9 +--------
 Project.toml                        |  4 ++--
 src/LAMMPS.jl                       | 18 ++++++++++++++----
 4 files changed, 20 insertions(+), 23 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index e21a0d6..2c8546f 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -13,7 +13,9 @@ jobs:
       fail-fast: false
       matrix:
         version:
-          - "1.6"
+          - "1.8"
+          - "1.9"
+          - "~1.10.0-0"
           - "nightly"
         os:
           - ubuntu-latest
@@ -37,14 +39,6 @@ jobs:
             ${{ runner.os }}-test-${{ env.cache-name }}-
             ${{ runner.os }}-test-
             ${{ runner.os }}-
-      - name: add CESMIX registry
-        run: |
-          julia -e '
-            using Pkg
-            Pkg.Registry.add("General")
-            Pkg.Registry.add(RegistrySpec(url = "https://github.com/cesmix-mit/CESMIX.git"))
-          '
-        shell: bash
       - uses: julia-actions/julia-buildpkg@v1
       - uses: julia-actions/julia-runtest@v1
       - uses: julia-actions/julia-processcoverage@v1
diff --git a/.github/workflows/Documentation.yml b/.github/workflows/Documentation.yml
index a0210cb..ecc3697 100644
--- a/.github/workflows/Documentation.yml
+++ b/.github/workflows/Documentation.yml
@@ -13,14 +13,7 @@ jobs:
       - uses: actions/checkout@v2
       - uses: julia-actions/setup-julia@v1
         with:
-          version: "1.6"
-      - name: add CESMIX registry
-        run: |
-          julia -e '
-            using Pkg
-            Pkg.Registry.add("General")
-            Pkg.Registry.add(RegistrySpec(url = "https://github.com/cesmix-mit/CESMIX.git"))
-          '
+          version: "1.8"
         shell: bash
       - name: instantiate docs
         run: |
diff --git a/Project.toml b/Project.toml
index 4e6835b..20cac21 100644
--- a/Project.toml
+++ b/Project.toml
@@ -1,7 +1,7 @@
 name = "LAMMPS"
 uuid = "ee2e13b9-eee9-4449-aafa-cfa6a2dbe14d"
 authors = ["Valentin Churavy <v.churavy@gmail.com>"]
-version = "0.2.2"
+version = "0.3.0"
 
 [deps]
 CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82"
@@ -15,4 +15,4 @@ CEnum = "0.4"
 LAMMPS_jll = "2.4"
 Preferences = "1"
 MPI = "0.20"
-julia = "1.6"
+julia = "1.8"
diff --git a/src/LAMMPS.jl b/src/LAMMPS.jl
index 09fcf6a..c0a2cbc 100644
--- a/src/LAMMPS.jl
+++ b/src/LAMMPS.jl
@@ -48,7 +48,7 @@ function set_library!(path)
 end
 
 mutable struct LMP
-    handle::Ptr{Cvoid}
+    @atomic handle::Ptr{Cvoid}
 
     function LMP(args::Vector{String}=String[], comm::Union{Nothing, MPI.Comm}=nothing)
         if isempty(args)
@@ -71,14 +71,24 @@ mutable struct LMP
         end
 
         this = new(handle)
-        finalizer(this) do this
-            API.lammps_close(this)
-        end
+        finalizer(close!, this)
         return this
     end
 end
 Base.unsafe_convert(::Type{Ptr{Cvoid}}, lmp::LMP) = lmp.handle
 
+"""
+    close!(lmp::LMP)
+
+Shutdown an LMP instance.
+"""
+function close!(lmp::LMP)
+    handle = @atomicswap lmp.handle = C_NULL
+    if handle !== C_NULL 
+       API.lammps_close(handle)
+    end
+end
+
 function LMP(f::Function, args=String[], comm=nothing)
     lmp = LMP(args, comm)
     f(lmp)