Merge pull request #244 from SimonEnsemble/test/Project.toml

test/Project.toml

Project.toml

@@ -1,15 +1,13 @@
 name = "PorousMaterials"
 uuid = "68953c7c-a3c7-538e-83d3-73516288599e"
 authors = ["SimonEnsemble <cory.simon@oregonstate.edu>"]
-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"
@@ -24,15 +22,13 @@ 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]
 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"

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

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"