diff --git a/Project.toml b/Project.toml index e333af4c7..c20cc610e 100644 --- a/Project.toml +++ b/Project.toml @@ -1,15 +1,13 @@ name = "PorousMaterials" uuid = "68953c7c-a3c7-538e-83d3-73516288599e" authors = ["SimonEnsemble "] -version = "0.4.2" +version = "0.4.3" [deps] -Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595" CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" Distributed = "8ba89e20-285c-5b6f-9357-94700520ee1b" FIGlet = "3064a664-84fe-4d92-92c7-ed492f3d8fae" -FileIO = "5789e2e9-d7fb-5bc7-8068-2c6fae9b9549" Graphs = "86223c79-3864-5bf0-83f7-82e725a168b6" JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" @@ -24,7 +22,6 @@ Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665" SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b" Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" -Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" Xtals = "ede5f01d-793e-4c47-9885-c447d1f18d6d" [compat] @@ -32,7 +29,6 @@ Aqua = "0.5.5" CSV = "0.10.4" DataFrames = "1" FIGlet = "0.2.1" -FileIO = "1" Graphs = "1" JLD2 = "0.4.22" OffsetArrays = "1" @@ -47,8 +43,4 @@ Xtals = "0.4" julia = "1.7, 1.8" [extras] -Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" -Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" - -[targets] -test = ["Test", "Documenter"] +Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595" diff --git a/docs/src/box.md b/docs/src/box.md index 72759493f..02c08a8b1 100644 --- a/docs/src/box.md +++ b/docs/src/box.md @@ -1,6 +1,6 @@ ```@meta DocTestSetup = quote - using Xtals + using PorousMaterials end ``` @@ -30,9 +30,9 @@ box = Box(a, b, c, α, β, γ) # output Bravais unit cell of a crystal. - Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000000 deg. - Unit cell dimensions a = 26.131730 Å. b = 26.131730 Å, c = 6.722028 Å - Volume of unit cell: 3975.275878 ų + Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000000 deg. + Unit cell dimensions a = 26.131730 Å. b = 26.131730 Å, c = 6.722028 Å + Volume of unit cell: 3975.275878 ų ``` A `Box` may also be defined by providing only the `Frac`tional-to-`Cart`esian conversion @@ -44,9 +44,9 @@ box = Box([26.1317 -13.0659 0; 0 22.6307 0; 0 0 6.72203]) # output Bravais unit cell of a crystal. - Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000113 deg. - Unit cell dimensions a = 26.131700 Å. b = 26.131711 Å, c = 6.722030 Å - Volume of unit cell: 3975.265115 ų + Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000113 deg. + Unit cell dimensions a = 26.131700 Å. b = 26.131711 Å, c = 6.722030 Å + Volume of unit cell: 3975.265115 ų ``` To quickly get a simple unit-cubic `Box`, use the `unit_cube` function. @@ -57,9 +57,9 @@ unit_cube() # output Bravais unit cell of a crystal. - Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 90.000000 deg. - Unit cell dimensions a = 1.000000 Å. b = 1.000000 Å, c = 1.000000 Å - Volume of unit cell: 1.000000 ų + Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 90.000000 deg. + Unit cell dimensions a = 1.000000 Å. b = 1.000000 Å, c = 1.000000 Å + Volume of unit cell: 1.000000 ų ``` ## transforming coordinates @@ -87,9 +87,9 @@ replicated_box = replicate(box, (2, 2, 2)) # output Bravais unit cell of a crystal. - Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000113 deg. - Unit cell dimensions a = 52.263400 Å. b = 52.263422 Å, c = 13.444060 Å - Volume of unit cell: 31802.120923 ų + Unit cell angles α = 90.000000 deg. β = 90.000000 deg. γ = 120.000113 deg. + Unit cell dimensions a = 52.263400 Å. b = 52.263422 Å, c = 13.444060 Å + Volume of unit cell: 31802.120923 ų ``` ## exporting a box diff --git a/test/Project.toml b/test/Project.toml new file mode 100644 index 000000000..5b9b8f760 --- /dev/null +++ b/test/Project.toml @@ -0,0 +1,15 @@ +[deps] +Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595" +CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" +DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" +Distributed = "8ba89e20-285c-5b6f-9357-94700520ee1b" +Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" +JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819" +LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" +OffsetArrays = "6fe1bfb0-de20-5000-8ca7-80f57d26f881" +Optim = "429524aa-4258-5aef-a3af-852621145aeb" +Polynomials = "f27b6e38-b328-58d1-80ce-0feddd5e7a45" +Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" +Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" +Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"