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.gitattributes

@@ -57,3 +57,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+datasets/Si/wfc1.dat filter=lfs diff=lfs merge=lfs -text

.gitignore

@@ -0,0 +1,3 @@
+/Manifest.toml
+/docs/Manifest.toml
+/docs/build/

artifacts/CrI3.tar.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:308914f4fc3c68909945751c1e1064373fd06dc0fe719915af28d895c793a8c5
+size 388324

artifacts/Si.tar.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c37f054d3f61e649402acf99d8e3e8a709cdbef33525bd96d63bf9c414bcdf66
+size 123369

artifacts/Si2.tar.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:efa99c8181d47e184dd20b06dbeb21bea9e84e6c1a91fd7347a8749ec5c79340
+size 114152

datasets/Si/scf.in

@@ -0,0 +1,33 @@
+&control
+    calculation = 'scf'
+    restart_mode = 'from_scratch'
+    prefix = 'silicon'
+    tstress = .true.
+    tprnfor = .true.
+    pseudo_dir = 'pseudo/'
+    outdir = './tmp/'
+    verbosity = 'high'
+/
+&system
+    ibrav = 0
+    nat = 2
+    ntyp = 1
+    ecutwfc = 100
+/
+&electrons
+    diagonalization = 'david'
+    mixing_mode = 'plain'
+    mixing_beta = 0.3
+    conv_thr = 1.0e-12
+/
+ATOMIC_SPECIES
+    Si  28.085   Si.upf
+ATOMIC_POSITIONS crystal 
+   Si 0.000000 0.000000 0.000000
+   Si 0.750000 0.750000 0.750000
+K_POINTS {automatic}
+    8 8 8 0 0 0
+CELL_PARAMETERS angstrom
+   -2.715260 0.000000 2.715260
+   0.000000 2.715260 2.715260
+   -2.715260 2.715260 0.000000

datasets/Si/wfc1.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0e63ce59c19a5529d5f47cfb78e00c4a1926ae0e1ce5082e7cab52252a428ee7
+size 160480

docs/Project.toml

@@ -0,0 +1,3 @@
+[deps]
+Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
+QuantumEspressoDatasets = "aaad41db-e042-4bbd-ad47-e353d5c615c8"

docs/make.jl

@@ -0,0 +1,17 @@
+using QuantumEspressoDatasets
+using Documenter
+
+DocMeta.setdocmeta!(QuantumEspressoDatasets, :DocTestSetup, :(using QuantumEspressoDatasets); recursive=true)
+
+makedocs(;
+    modules=[QuantumEspressoDatasets],
+    authors="Junfeng Qiao, Guoyuan Liu, Aleksandr Poliukhin",
+    sitename="QuantumEspressoDatasets.jl",
+    format=Documenter.HTML(;
+        edit_link="main",
+        assets=String[],
+    ),
+    pages=[
+        "Home" => "index.md",
+    ],
+)

docs/src/index.md

@@ -0,0 +1,14 @@
+```@meta
+CurrentModule = QuantumEspressoDatasets
+```
+
+# QuantumEspressoDatasets
+
+Documentation for [QuantumEspressoDatasets](https://github.com/Koulb/QuantumEspressoDatasets.jl).
+
+```@index
+```
+
+```@autodocs
+Modules = [QuantumEspressoDatasets]
+```

make_artifacts.jl

@@ -0,0 +1,28 @@
+using Tar, Inflate, SHA, TOML
+
+artifacts = Dict()
+
+folders = ["CrI3", "Si", "Si2"]
+
+for folder in folders
+  fullpath = joinpath("datasets", folder)
+  isdir(fullpath) || continue
+  outpath  = joinpath(pwd(),"artifacts","$folder.tar.gz")
+
+  cd(fullpath) do
+    run(`tar -cvzf $outpath $(readdir())`)
+  end
+
+  artifact_name = folder
+  artifacts[folder] = Dict(
+      "git-tree-sha1" => Tar.tree_hash(IOBuffer(inflate_gzip(outpath))),
+      "lazy" => true,
+      "download" => [Dict(
+      "url" => "https://github.com/Koulb/QuantumEspressoDatasets/raw/main/artifacts/$(folder).tar.gz",
+      "sha256" => bytes2hex(open(sha256, outpath)))]
+    )
+end
+
+open("Artifacts.toml", "w") do io
+    TOML.print(io, artifacts)
+end