Merge branch 'main' into vini/thermolangmuirmodel

.github/workflows/CI.yml

@@ -1,21 +1,29 @@
 name: CI
 on:
-  push:
-    branches:
-      - main
-    tags: ['*']
   pull_request:
-  workflow_dispatch:
+    branches:
+      - master
+    paths-ignore:
+      - 'docs/**'
+      #- 'examples/**'
+  push:
+    paths-ignore:
+      - 'docs/**'
+      #- 'examples/**'
+# needed to allow julia-actions/cache to delete old caches that it has created
+permissions:
+  actions: write
+  contents: read
 concurrency:
   # Skip intermediate builds: always.
-  # Cancel intermediate builds: only if it is a pull request build.
+  # Cancel intermediate builds: always.
   group: ${{ github.workflow }}-${{ github.ref }}
-  cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }}
+  cancel-in-progress: true
 jobs:
   test:
     name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }}
     runs-on: ${{ matrix.os }}
-    timeout-minutes: 60
+    timeout-minutes: 30
     permissions: # needed to allow julia-actions/cache to proactively delete old caches that it has created
       actions: write
       contents: read
@@ -39,3 +47,8 @@ jobs:
       - uses: julia-actions/cache@v2
       - uses: julia-actions/julia-buildpkg@v1
       - uses: julia-actions/julia-runtest@v1
+      - uses: julia-actions/julia-processcoverage@v1
+      - uses: codecov/codecov-action@v4
+        with:
+          file: lcov.info
+          token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/Documentation.yml

@@ -0,0 +1,25 @@
+name: Documentation
+on:
+  push:
+    branches:
+      - main
+# needed to allow julia-actions/cache to delete old caches that it has created
+permissions:
+  actions: write
+  contents: read
+concurrency:
+  # Skip intermediate builds: always.
+  # Cancel intermediate builds: always.
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+jobs:
+  docs:
+    name: Documentation
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-docdeploy@latest
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }}

LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2024 longemen3000 <[email protected]> and contributors
+Copyright (c) 2024 Andrés Riedemann, Vinicius Viena, Pierre Walker, and contributors
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

Project.toml

@@ -6,7 +6,6 @@ version = "0.1.1"
 [deps]
 BlackBoxOptim = "a134a8b2-14d6-55f6-9291-3336d3ab0209"
 CommonSolve = "38540f10-b2f7-11e9-35d8-d573e4eb0ff2"
-DynamicQuantities = "06fc5a27-2a28-4c7c-a15d-362465fb6821"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
 Integrals = "de52edbc-65ea-441a-8357-d3a637375a31"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
@@ -21,7 +20,9 @@ Tables = "bd369af6-aec1-5ad0-b16a-f7cc5008161c"
 
 [compat]
 SciMLBase = "^2.65"
+BlackBoxOptim = "^0.6.2"
 CommonSolve = "0.2.4"
+DynamicQuantities = "1"
 ForwardDiff = "^0.10"
 Integrals = "4"
 LinearAlgebra = "1"
@@ -30,9 +31,16 @@ NLSolvers = "0.5"
 PolyLog = "^2.5.0"
 Roots = "2.1"
 StaticArrays = "1"
+TableOperations = "1"
 Tables = "^1.8"
 julia = "1.9"
 
+[weakdeps]
+DynamicQuantities = "06fc5a27-2a28-4c7c-a15d-362465fb6821"
+
+[extensions]
+LangmuirDynamicQuantitiesExt = "DynamicQuantities"
+
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 

README.md

@@ -1,9 +1,59 @@
-# AdsorbedSolutionTheory.jl
-
-[![Build Status](https://github.com/ClapeyronThermo/AdsorbedSolutionTheory.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/ClapeyronThermo/AdsorbedSolutionTheory.jl/actions/workflows/CI.yml?query=branch%3Amain)
+[![Build Status](https://github.com/ClapeyronThermo/Langmuir.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/ClapeyronThermo/Langmuir.jl/actions/workflows/CI.yml?query=branch%3Amain) [![codecov](https://codecov.io/gh/ClapeyronThermo/Langmuir.jl/branch/main/graph/badge.svg?token=ZVGGR4AAFB)](https://codecov.io/gh/ClapeyronThermo/Langmuir.jl) [![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://clapeyronthermo.github.io/Langmuir.jl/dev)
 
+![logo](/docs/Langmuir_logo.svg)
 
 This package implements single adsorption and multicomponent adsorption through Ideal Absorbed Solution Theory (IAST). Some major features are:
 
-    - Explicit single component adsorption properties: loading, bulk phase properties
-    - Multicomponent adsorption 
+- Explicit single component adsorption properties: loading, bulk phase properties
+- Multicomponent adsorption 
+
+## Examples:
+
+```julia
+using Langmuir
+
+#example from doi.org/10.1002/aic.14684
+
+v = @MultiSite{LangmuirS1,LangmuirS1} #we create a multisite model, consisting
+
+    x1 = [1.468
+        0.024
+        0
+        7.891
+        0.001645
+        0]
+
+    x2 = [2.847
+        0.028
+        0.
+        2.223
+        1.228
+        0.]
+
+    x3 = [2.581
+        0.84
+        0.0
+        2.901
+        0.021
+        0.0]
+
+    #creation of isotherms from vectors or other iterables.
+    #you can also use Langmuir.from_vec! or Langmuir.from_vec
+    #to create (or fill) vectors from isotherm models
+    m1,m2,m3 = Langmuir.from_vec(v,x1),Langmuir.from_vec(v,x2),AST.from_vec(v,x3)
+    models = (m1,m2,m3)
+
+    #calculate loading of a single isotherm
+    #there are also functions to calculate the reduced spreading pressure, and inverse algorithms
+    l1 = loading(m1,p,T)
+    kh1 = henry_coefficient(m1,T)
+    lmax = saturated_loading(m1,T)
+
+    y = [0.5,0.25,0.25]
+    T = 300
+    p = 1000
+
+
+    #total adsorbed amount, fractions of adsorbed components.
+    q_tot,x,status = iast(models,p,T,y) 
+```