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Remove incompatible entries from artifact (#6)
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@mfherbst
mfherbst authored Nov 19, 2024
1 parent 932d859 commit 5502567
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Showing 4 changed files with 12 additions and 134 deletions.
132 changes: 0 additions & 132 deletions Artifacts.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -31,39 +31,6 @@ lazy = true
sha256 = "840a5f654e841ef8b42a5867c27d181996998535a118b7ccbfe355101352a5b7"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_sr_lda_standard_0.4.1_psp8.tar.gz"

["gbrv_pbesol_1.5_upf"]
extension = "upf"
functional = "pbesol"
version = "1.5"
git-tree-sha1 = "dfe2e8e27f88e14535ab9455b1dce0cfde94ebea"
lazy = true

[["gbrv_pbesol_1.5_upf".download]]
sha256 = "bf97d149ad6862b6c0af4badfd35867c1ec821d37423f929f536b1b1ae64a034"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/gbrv_pbesol_1.5_upf.tar.gz"

["sssp_pbe_precision_1.1.2_upf"]
extension = "upf"
functional = "pbe"
version = "1.1.2"
git-tree-sha1 = "b42c34f7ed478236f383ffacd06953609b1ab4bc"
lazy = true

[["sssp_pbe_precision_1.1.2_upf".download]]
sha256 = "6df57e936220fff56383545595664866d93bec0242494d8d3ac3f422b3f21794"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sssp_pbe_precision_1.1.2_upf.tar.gz"

["sssp_pbesol_efficiency_1.1.2_upf"]
extension = "upf"
functional = "pbesol"
version = "1.1.2"
git-tree-sha1 = "5071f07d450f1008a632046cd1823f90a6307fba"
lazy = true

[["sssp_pbesol_efficiency_1.1.2_upf".download]]
sha256 = "b09fd8b299270ccd296a8c98f55c26b463dcb491819fdf2ea6ba65e38d0f7bca"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sssp_pbesol_efficiency_1.1.2_upf.tar.gz"

["pd_nc_sr_lda_stringent_0.4.1_upf"]
extension = "upf"
functional = "lda"
Expand All @@ -86,17 +53,6 @@ lazy = true
sha256 = "7b56901e5a68adf9de79a00cd192904585bb8985f10fc70c3ee9c0c27dbf9467"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_fr_pbe_standard_0.4_psp8.tar.gz"

[hgh_pbe_hgh]
extension = "hgh"
functional = "pbe"
version = "0.0"
git-tree-sha1 = "be1b7c68c0d444fb29c3560ab3272eb0c3498534"
lazy = true

[[hgh_pbe_hgh.download]]
sha256 = "fdffdff49856d7eb200b302fbca8c10f7a805097e9d67c799ffee8e931e3a28e"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/hgh_pbe_hgh.tar.gz"

["pd_paw_pbe_standard_1.1_xml"]
extension = "xml"
functional = "pbe"
Expand All @@ -119,17 +75,6 @@ lazy = true
sha256 = "eb7e7845711fe280cc0a5ebfb18c7cbb3c014bdc1ceab1897fd10c41c916775c"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_sr_pbe_stringent_0.4.1_psp8.tar.gz"

["sg15_2022.02.06_upf"]
extension = "upf"
functional = ""
version = "0.0"
git-tree-sha1 = "afe295f4adcdd3a7550c3056007bbef516e7eb60"
lazy = true

[["sg15_2022.02.06_upf".download]]
sha256 = "d6a02fa6d8f0e8f3de01be1b32582186738c8bf7fcd675e1d7d71c38ea2df691"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sg15_2022.02.06_upf.tar.gz"

["pd_nc_sr_lda_standard_0.4.1_upf"]
extension = "upf"
functional = "lda"
Expand All @@ -141,39 +86,6 @@ lazy = true
sha256 = "7606cfa6d1cfab22ff584c548d13fc37872ec648c5c4f6636ee7b1221277128a"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_sr_lda_standard_0.4.1_upf.tar.gz"

["sssp_pbesol_precision_1.1.2_upf"]
extension = "upf"
functional = "pbesol"
version = "1.1.2"
git-tree-sha1 = "7cca5f2d8369600b0738de9b377c62285f5146d8"
lazy = true

[["sssp_pbesol_precision_1.1.2_upf".download]]
sha256 = "6b686c0044e226fcbfa881c8905ad27c5d54fef30a5670bcedba6c3961c00bd8"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sssp_pbesol_precision_1.1.2_upf.tar.gz"

["gbrv_lda_1.5_upf"]
extension = "upf"
functional = "lda"
version = "1.5"
git-tree-sha1 = "97c792c8282018a41bbc2dd44fde9420109e3021"
lazy = true

[["gbrv_lda_1.5_upf".download]]
sha256 = "3e5065f3db9aacbe978e8d8fc9c53604b7937771e713698c86b50aa4e1c89a06"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/gbrv_lda_1.5_upf.tar.gz"

["gbrv_pbe_1.5_upf"]
extension = "upf"
functional = "pbe"
version = "1.5"
git-tree-sha1 = "690afb3fa87f6e555ceca0bb539f72f35abdb3b1"
lazy = true

[["gbrv_pbe_1.5_upf".download]]
sha256 = "1686ed40afd0a104effe41e8186e919b58640650b331c1bfde4e71eb71e85cb6"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/gbrv_pbe_1.5_upf.tar.gz"

["pd_nc_fr_pbesol_stringent_0.4_psp8"]
extension = "psp8"
functional = "pbesol"
Expand Down Expand Up @@ -207,28 +119,6 @@ lazy = true
sha256 = "63b71d31f22b06965c9dd484d406d3deb63ea21b58d7b658727f09d210850d72"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_sr_pbe_stringent_0.4.1_upf.tar.gz"

[hgh_pbe_upf]
extension = "upf"
functional = "pbe"
version = "0.0"
git-tree-sha1 = "277efb8616e49b14d24db310e156a47cbf90d15f"
lazy = true

[[hgh_pbe_upf.download]]
sha256 = "e0cad7a76444b8de32504d6c8c8e2202a0d11e30ee5d691d45d94974943cff4b"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/hgh_pbe_upf.tar.gz"

[hgh_lda_hgh]
extension = "hgh"
functional = "pbe"
version = "0.0"
git-tree-sha1 = "8b15443d40af7e3a84f4e781330e67f307edbf16"
lazy = true

[[hgh_lda_hgh.download]]
sha256 = "3c674b8bf2cce081fd69fa0ea6c8fadec22fd278ed6f9346c3175295c302b797"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/hgh_lda_hgh.tar.gz"

["pd_nc_sr_pbesol_stringent_0.4.1_psp8"]
extension = "psp8"
functional = "pbesol"
Expand Down Expand Up @@ -306,17 +196,6 @@ lazy = true
sha256 = "1edd99303e7965091741be4286d9b6e3e1673fa3e8936a24a7ecd33dccc74985"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_fr_pbe_standard_0.4_upf.tar.gz"

["sssp_pbe_efficiency_1.1.2_upf"]
extension = "upf"
functional = "pbe"
version = "1.1.2"
git-tree-sha1 = "3bba70e169df890b9d7273c09efb65a81f4d092f"
lazy = true

[["sssp_pbe_efficiency_1.1.2_upf".download]]
sha256 = "385347a183a53a38832cc4afce1200a3440e870855256c703a390271c1af8607"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/sssp_pbe_efficiency_1.1.2_upf.tar.gz"

["pd_nc_sr_lda_stringent_0.4.1_psp8"]
extension = "psp8"
functional = "lda"
Expand All @@ -338,14 +217,3 @@ lazy = true
[["pd_nc_fr_pbe_stringent_0.4_upf".download]]
sha256 = "cbef5a89d0b14c11ca161e34decfc11046069590a40cb2fb709fa5abf696bbcd"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/pd_nc_fr_pbe_stringent_0.4_upf.tar.gz"

[hgh_lda_upf]
extension = "upf"
functional = "lda"
version = "0.0"
git-tree-sha1 = "2ee02145aae92460f9a1cb51951c19fd577924ef"
lazy = true

[[hgh_lda_upf.download]]
sha256 = "1e9a17b42453b7430ec00ddecfd7dff7d1d80ed8db4c6e59afccf44979d151c5"
url = "https://github.com/JuliaMolSim/PseudoLibrary/raw/main/artifacts/hgh_lda_upf.tar.gz"
2 changes: 1 addition & 1 deletion Project.toml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name = "PseudoPotentialData"
uuid = "5751a51d-ac76-4487-a056-413ecf6fbe19"
authors = ["Michael F. Herbst <[email protected]> and contributors"]
version = "0.1.1"
version = "0.1.2"

[deps]
Artifacts = "56f22d72-fd6d-98f1-02f0-08ddc0907c33"
Expand Down
5 changes: 4 additions & 1 deletion src/pseudofamily.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,10 @@ end

"""
Construction of a PseudoFamily from a `identifier` representing
the pseudopotential family to use.
the pseudopotential family to use. For a list of valid identifier,
see [`family_identifiers`](@ref).
A `PseudoFamily` is an `AbstractDict{Symbol,String} mapping from
an element symbol to the full path of the pseudopotential file.
"""
function PseudoFamily(identifier::AbstractString)
artifact_file = find_artifacts_toml(@__FILE__)
Expand Down
7 changes: 7 additions & 0 deletions test/runtests.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -28,6 +28,13 @@ using Test
end
end

@testset "Family objects have a pseudo for standard elements" begin
for identifier in PseudoPotentialData.family_identifiers()
family = PseudoFamily(identifier)
@test isfile(family[:Si])
end
end

@testset "Dict interface of PseudoFamily" begin
identifier = "pd_nc_sr_pbe_stringent_0.4.1_upf"
family = PseudoFamily(identifier)
Expand Down

2 comments on commit 5502567

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Registration pull request created: JuliaRegistries/General/119733

Tip: Release Notes

Did you know you can add release notes too? Just add markdown formatted text underneath the comment after the text
"Release notes:" and it will be added to the registry PR, and if TagBot is installed it will also be added to the
release that TagBot creates. i.e.

@JuliaRegistrator register

Release notes:

## Breaking changes

- blah

To add them here just re-invoke and the PR will be updated.

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.1.2 -m "<description of version>" 5502567bfacef9e18dcbc8059e7fc3b954f2c1a2
git push origin v0.1.2

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