fixed issue with wrong size of X,Y,Z ranges and added testing #19
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #19 +/- ##
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+ Coverage 86.67% 90.08% +3.41%
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Files 30 30
Lines 2492 2492
==========================================
+ Hits 2160 2245 +85
+ Misses 332 247 -85 ☔ View full report in Codecov by Sentry. |
qiaojunfeng
requested changes
Dec 14, 2023
Project.toml
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| @@ -13,6 +13,7 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" | |||
| Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" | |||
| StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" | |||
| TOML = "fa267f1f-6049-4f14-aa54-33bafae1ed76" | |||
| TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a" | |||
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no need to add dependency here, it is already in the test/Project.toml
test/volume/cube.jl
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| @@ -0,0 +1,28 @@ | |||
| @testitem "read/write cube" begin | |||
| using LazyArtifacts | |||
| const Bohr::Float64 = 0.52917721092 | |||
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you can use this line instead of defining a const here
using WannierIO: Bohr
test/volume/cube.jl
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| @test cube.Z ≈ cube.X | ||
| @test size(cube.W) == (20,20,20) | ||
| @test size(cube.atom_positions) == (3,8) | ||
| print(cube.atom_positions[:,1]) |
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the print line can be removed
qiaojunfeng
approved these changes
Dec 15, 2023
qiaojunfeng
requested changes
Dec 15, 2023
test/Project.toml
Outdated
| @@ -4,7 +4,6 @@ LazyArtifacts = "4af54fe1-eca0-43a8-85a7-787d91b784e3" | |||
| LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" | |||
| Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" | |||
| Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" | |||
| TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a" | |||
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ah, should delete the TestItemRunner in the Project.toml in the root folder, this one in the test/Project.toml should be kept.
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Yes, so sorry, missclick
qiaojunfeng
approved these changes
Dec 15, 2023
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As discussed I has changed X,Y,Z to range from 0 to n_voxels - 1 and added test case based on the file:
https://github.com/qiaojunfeng/WannierDatasets/blob/main/datasets/Si2_valence/reference/Si2_valence_00001.cube