v2.3.0

.github/workflows/CI.yml

@@ -11,12 +11,10 @@ jobs:
         os: [ubuntu-latest]
         python-version: [3.9]
         toolchain:
-          - {compiler: gcc, version: 10}
-          - {compiler: gcc, version: 11}
-          - {compiler: gcc, version: 12}
+          # - {compiler: gcc, version: 12}
           - {compiler: gcc, version: 13}
-          - {compiler: intel, version: '2024.2'}
-          - {compiler: intel, version: '2023.2'}
+          # - {compiler: intel, version: '2024.2'}
+          # - {compiler: intel, version: '2023.2'}
     steps:
     - name: Checkout code
       uses: actions/checkout@v2
@@ -46,7 +44,7 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install ford numpy matplotlib gcovr numpy scipy
+        pip install ford numpy matplotlib gcovr numpy scipy coverage
         if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
         sudo apt-get install libnlopt-dev
 
@@ -67,10 +65,11 @@ jobs:
 
     - name: Upload coverage reports to Codecov
       if: ${{ env.FC == 'gfortran' }}
-      uses: codecov/codecov-action@v4.4.0
+      uses: codecov/codecov-action@v5
       with:
         token: ${{ secrets.CODECOV_TOKEN }}
         slug: ipqa-research/yaeos
+        files: "coverage.xml"
 
   Python-API:
     runs-on: ${{ matrix.os }}
@@ -135,7 +134,7 @@ jobs:
         id: setup-fortran
         with:
             compiler: gcc
-            version: 12
+            version: 13
 
       # Install fpm for Windows
       - name: Install fpm

.github/workflows/docs.yml

@@ -6,18 +6,21 @@ jobs:
   documentation:
     runs-on: ubuntu-22.04
 
-    env:
-      FC: gfortran
-      GCC_V: 12
-
     steps:
     - name: Checkout code
       uses: actions/checkout@v3
 
+    - name: Setup Fortran Compiler
+      uses: fortran-lang/setup-fortran@v1
+      id: setup-fortran
+      with:
+        compiler: "gcc"
+        version: 13
+
     - name: Install Dependencies Ubuntu
       run: |
         sudo apt-get update
-        sudo apt install -y gfortran-${GCC_V} python3-dev graphviz pandoc
+        sudo apt install -y python3-dev graphviz pandoc
         sudo pip install ford markdown
         pip install -r python/docs/requirements.txt
         pip install -r python/requirements-build.txt

.gitignore

@@ -1,5 +1,6 @@
 *.whl
 fitting_data
+ge_test_vals.txt
 co2
 plot*
 model.py
@@ -91,3 +92,29 @@ lnphi.gnu
 sweep
 err
 bench
+GPECIN.DAT
+GPECOUT.DAT
+gpecplot.gp
+save.DAT
+fla.py
+script.py
+python/playground.ipynb
+clap
+cos
+env
+envlog
+lg
+pl
+asd
+coso
+envlops
+f
+pt
+pt_cp
+pt_hpl
+gpec_cl1.dat
+gpec_cl2.dat
+gpec_cl3.dat
+gpec_psat1.dat
+gpec_psat2.dat
+gpecout

app/ge_python_test_values.f90

@@ -0,0 +1,199 @@
+program ge_test_values
+   use yaeos, only: pr, GeModel
+
+   use yaeos, only: NRTL
+   use yaeos, only: setup_unifac, UNIFAC, Groups
+   use yaeos, only: setup_uniquac, UNIQUAC
+   implicit none
+
+   integer, parameter :: nmodels = 3, nc = 3, file=10
+
+   ! Properties
+   real(pr) :: Ge, GeT, GeT2, Gen(nc), GeTn(nc), Gen2(nc, nc)
+   real(pr) :: He, HeT, Hen(nc)
+   real(pr) :: Se, SeT, Sen(nc)
+   real(pr) :: lngamma(nc), dlngamma_dT(nc), dlngamma_dn(nc, nc)
+
+   ! NRTL
+   type(NRTL) :: nrtl_model
+   real(pr) :: a(nc, nc), b(nc, nc), c(nc, nc)
+
+   ! UNIFAC
+   type(UNIFAC) :: unifac_model
+   type(Groups) :: molecules(nc)
+
+   ! UNIQUAC
+   type(UNIQUAC) :: uniquac_model
+   real(pr) :: aij(nc, nc), bij(nc, nc), cij(nc, nc), dij(nc, nc), eij(nc, nc)
+   real(pr) :: rs(nc), qs(nc)
+
+   real(pr) :: n(nc), T
+
+   integer :: i
+
+   ! ==========================================================================
+   ! Set up the models
+   ! --------------------------------------------------------------------------
+   ! NRTL
+   a(1, :) = [0.0_pr, -0.801_pr, -0.351_pr]
+   a(2, :) = [-0.523_pr, 0.0_pr, 0.214_pr]
+   a(3, :) = [0.127_pr, 0.211_pr, 0.0_pr]
+
+   b(1, :) = [0.0_pr, -586.1_pr, 246.2_pr]
+   b(2, :) = [301.2_pr, 0.0_pr, -104.2_pr]
+   b(3, :) = [150.23_pr, -114.78_pr, 0.0_pr]
+
+   c(1, :) = [0.0_pr, 0.3_pr, 0.3_pr]
+   c(2, :) = [0.3_pr, 0.0_pr, 0.3_pr]
+   c(3, :) = [0.3_pr, 0.3_pr, 0.0_pr]
+
+   nrtl_model = NRTL(a, b, c)
+
+   ! UNIFAC
+   ! Hexane [CH3, CH2]
+   molecules(1)%groups_ids = [1, 2]
+   molecules(1)%number_of_groups = [2, 4]
+
+   ! Ethanol [CH3, CH2, OH]
+   molecules(2)%groups_ids = [1, 2, 14]
+   molecules(2)%number_of_groups = [1, 1, 1]
+
+   ! Toluene [ACH, ACCH3]
+   molecules(3)%groups_ids = [9, 11]
+   molecules(3)%number_of_groups = [5, 1]
+
+   unifac_model = setup_unifac(molecules)
+
+   ! UNIQUAC
+   aij(1,:) = [0.0_pr, -75.46_pr, -60.15_pr]
+   aij(2,:) = [120.20_pr, 0.0_pr, 44.22_pr]
+   aij(3,:) = [120.20_pr, 33.21_pr, 0.0_pr]
+
+   bij(1,:) = [0.0_pr, -0.10062_pr, 0.2566_pr]
+   bij(2,:) = [0.44835_pr, 0.0_pr, -0.01325_pr]
+   bij(3,:) = [0.44835_pr, 0.124_pr, 0.0_pr]
+
+   cij(1,:) = [0.0_pr, -0.0008052_pr, 0.00021_pr]
+   cij(2,:) = [0.0004704_pr, 0.0_pr, -0.00033_pr]
+   cij(3,:) = [0.0004704_pr, -0.000247_pr, 0.0_pr]
+
+   dij(1,:) = [0.0_pr, -0.001_pr, 0.0002_pr]
+   dij(2,:) = [-0.001_pr, 0.0_pr, 0.0002_pr]
+   dij(3,:) = [-0.001_pr, 0.0002_pr, 0.0_pr]
+
+   eij(1,:) = [0.0_pr, -0.00001_pr, 0.00001_pr]
+   eij(2,:) = [-0.00001_pr, 0.0_pr, 0.00001_pr]
+   eij(3,:) = [-0.00001_pr, 0.00001_pr, 0.0_pr]
+
+   rs = [0.92_pr, 2.1055_pr, 1.5_pr]
+   qs = [1.4_pr, 1.972_pr, 1.4_pr]
+
+   uniquac_model = setup_uniquac(qs, rs, aij, bij, cij, dij, eij)
+
+   ! ==========================================================================
+   ! Generate test values
+   ! --------------------------------------------------------------------------
+   n = [15.9754_pr, 3.125_pr, 24.6721_pr]
+   T = 320.0_pr
+
+   ! Open file
+   open(&
+      unit=file, file="ge_test_vals.txt", status="REPLACE", action="WRITE" &
+      )
+
+   ! ==========================================================================
+   ! NRTL
+   ! --------------------------------------------------------------------------
+   call nrtl_model%excess_gibbs(&
+      n, T, Ge=Ge, GeT=GeT, GeT2=GeT2, Gen=Gen, GeTn=GeTn, Gen2=Gen2 &
+      )
+
+   call nrtl_model%excess_enthalpy(&
+      n, T, He=He, HeT=HeT, Hen=Hen &
+      )
+
+   call nrtl_model%excess_entropy(&
+      n, T, Se=Se, SeT=SeT, Sen=Sen &
+      )
+
+   call nrtl_model%ln_activity_coefficient(&
+      n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
+      )
+
+   write(file, *) "NRTL", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
+      Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
+      Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
+      Gen2(2, 2), ",", Gen2(2, 3), ",", Gen2(3, 1), ",", Gen2(3, 2), ",", &
+      Gen2(3, 3), ",", He, ",", HeT, ",", Hen(1), ",", Hen(2), ",", Hen(3), &
+      ",", Se, ",", SeT, ",", Sen(1), ",", Sen(2), ",", Sen(3), ",", &
+      lngamma(1), ",", lngamma(2), ",", lngamma(3), ",", &
+      dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
+      dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
+      dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
+      dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
+
+   ! ==========================================================================
+   ! UNIFAC
+   ! --------------------------------------------------------------------------
+   call unifac_model%excess_gibbs(&
+      n, T, Ge=Ge, GeT=GeT, GeT2=GeT2, Gen=Gen, GeTn=GeTn, Gen2=Gen2 &
+      )
+
+   call unifac_model%excess_enthalpy(&
+      n, T, He=He, HeT=HeT, Hen=Hen &
+      )
+
+   call unifac_model%excess_entropy(&
+      n, T, Se=Se, SeT=SeT, Sen=Sen &
+      )
+
+   call unifac_model%ln_activity_coefficient(&
+      n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
+      )
+
+   write(file, *) "UNIFAC", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
+      Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
+      Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
+      Gen2(2, 2), ",", Gen2(2, 3), ",", Gen2(3, 1), ",", Gen2(3, 2), ",", &
+      Gen2(3, 3), ",", He, ",", HeT, ",", Hen(1), ",", Hen(2), ",", Hen(3), &
+      ",", Se, ",", SeT, ",", Sen(1), ",", Sen(2), ",", Sen(3), ",", &
+      lngamma(1), ",", lngamma(2), ",", lngamma(3), ",", &
+      dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
+      dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
+      dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
+      dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
+
+   ! ==========================================================================
+   ! UNIQUAC
+   ! --------------------------------------------------------------------------
+   call uniquac_model%excess_gibbs(&
+      n, T, Ge=Ge, GeT=GeT, GeT2=GeT2, Gen=Gen, GeTn=GeTn, Gen2=Gen2 &
+      )
+
+   call uniquac_model%excess_enthalpy(&
+      n, T, He=He, HeT=HeT, Hen=Hen &
+      )
+
+   call uniquac_model%excess_entropy(&
+      n, T, Se=Se, SeT=SeT, Sen=Sen &
+      )
+
+   call uniquac_model%ln_activity_coefficient(&
+      n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
+      )
+
+   write(file, *) "UNIQUAC", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
+      Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
+      Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
+      Gen2(2, 2), ",", Gen2(2, 3), ",", Gen2(3, 1), ",", Gen2(3, 2), ",", &
+      Gen2(3, 3), ",", He, ",", HeT, ",", Hen(1), ",", Hen(2), ",", Hen(3), &
+      ",", Se, ",", SeT, ",", Sen(1), ",", Sen(2), ",", Sen(3), ",", &
+      lngamma(1), ",", lngamma(2), ",", lngamma(3), ",", &
+      dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
+      dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
+      dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
+      dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
+
+   ! Close file
+   close(file)
+end program ge_test_values