MolSimTestFiles

Test files of the packages of the m3g molecular simulation ecosystem (PDBToolsBase.jl, PDBTools.jl, MolSimToolkit.jl, ComplexMixtures.jl, Packmol.jl).

The files are distributed as lazy Julia artifacts: they are not part of the installation of the packages, and are downloaded only when a test (or a documentation example) needs them. Artifacts are stored by content hash, so packages that use the same set of files share a single download.

Layout

Each directory is a set of files, published as one artifact:

Directory	Release tag	Used by
pdbtools	pdbtools-v1	PDBToolsBase.jl, PDBTools.jl
pdbtools_extra	pdbtools_extra-v1	PDBTools.jl
celllistmap	celllistmap-v2	CellListMap.jl
protein_tmao	protein_tmao-v1	MolSimToolkit.jl, ComplexMixtures.jl
molsimtoolkit	molsimtoolkit-v1	MolSimToolkit.jl
complexmixtures	complexmixtures-v1	ComplexMixtures.jl

The release asset of each set is a tarball of the files of the directory (<set>.tar.gz), with the files at the root of the tarball.

Using a set in a package

Add the artifact to the Artifacts.toml file of the package, with lazy = true. For example, for the pdbtools set:

[pdbtools_test_files]
git-tree-sha1 = "7f3bcdf94edc147fd0e2e14370de3e30f584ef64"
lazy = true

    [[pdbtools_test_files.download]]
    url = "https://github.com/m3g/MolSimTestFiles/releases/download/pdbtools-v1/pdbtools.tar.gz"
    sha256 = "e84ec74dac6645df4bf24d46919b50e35f785ed93880716307aec551909d1390"

and access the files through a function, so that the download happens only when a file is needed (not when the package is precompiled):

using LazyArtifacts: @artifact_str
test_file(name::AbstractString) = joinpath(artifact"pdbtools_test_files", name)

The package must depend on the LazyArtifacts standard library.

Adding or updating a set

Released tarballs are never modified: a change in a set is a new release (e.g. pdbtools-v2), and the packages update their Artifacts.toml to the new hashes when they need the new files.

1. Add or update the files in the directory of the set, and commit.

2. Create the tarball, and print the Artifacts.toml entry of the new version (from the root of this repository):

   julia make_artifact.jl pdbtools 2

3. Publish the tarball in a new release:

   gh release create pdbtools-v2 pdbtools.tar.gz --title "pdbtools-v2"

4. Update the table above, and the Artifacts.toml of the packages that use the set.