Merging Px envelopes branch

.github/workflows/CI.yml

@@ -0,0 +1,75 @@
+name: CI
+on: [push]
+
+jobs:
+  Build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        gcc_v: [10] # Version of GFortran we want to use.
+        python-version: [3.9]
+    env:
+      FC: gfortran-${{ matrix.gcc_v }}
+      GCC_V: ${{ matrix.gcc_v }}
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+      with:
+        submodules: recursive
+
+    - name: Install Python
+      uses: actions/setup-python@v1 # Use pip to install latest CMake, & FORD/Jin2For, etc.
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Setup Graphviz
+      uses: ts-graphviz/setup-graphviz@v1
+
+    - name: Setup Fortran Package Manager
+      uses: fortran-lang/setup-fpm@v4
+      with:
+        github-token: ${{ secrets.GITHUB_TOKEN }}
+
+    - name: Install Python dependencies
+      if: contains( matrix.os, 'ubuntu')
+      run: |
+        python -m pip install --upgrade pip
+        pip install ford numpy matplotlib
+        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+
+    - name: Install GFortran Linux
+      if: contains( matrix.os, 'ubuntu')
+      run: |
+        sudo apt-get install lcov
+        sudo update-alternatives \
+           --install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.gcc_v }} 100 \
+           --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.gcc_v }} \
+           --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.gcc_v }}
+
+    - name: Install dependencies
+      if: contains( matrix.os, 'ubuntu')
+      run: |
+        sudo apt-get install minpack-dev
+
+    # - name: Compile
+    #   run: fpm build --profile release
+
+    - name: Run tests
+      run: fpm test --profile debug --flag -coverage
+
+    # - name: Create coverage report
+    #   run: |
+    #     mkdir -p ${{ env.COV_DIR }}
+    #     lcov --capture --initial --base-directory . --directory build/gfortran_*/ --output-file ${{ env.COV_DIR }}/coverage.base
+    #     lcov --capture --base-directory . --directory build/gfortran_*/ --output-file ${{ env.COV_DIR }}/coverage.capture
+    #     lcov --add-tracefile ${{ env.COV_DIR }}/coverage.base --add-tracefile ${{ env.COV_DIR }}/coverage.capture --output-file ${{ env.COV_DIR }}/coverage.info
+    #   env:
+    #     COV_DIR: build/coverage
+
+    # - name: Upload coverage report
+    #   uses: codecov/codecov-action@v2
+    #   with:
+    #     files: build/coverage/coverage.info

.github/workflows/docs.yml

@@ -0,0 +1,48 @@
+name: Build and Deploy Documentation
+
+on: [push, pull_request]
+
+jobs:
+  documentation:
+    runs-on: ubuntu-22.04
+
+    env:
+      FC: gfortran
+      GCC_V: 12
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v3
+
+    - name: Install Dependencies Ubuntu
+      run: |
+        sudo apt-get update
+        sudo apt install -y gfortran-${GCC_V} python3-dev graphviz
+        sudo pip install ford markdown==3.3.4
+
+    - name: Build Developer Documentation
+      run: |
+        ford doc/ford-front-matter.md
+
+    - name: Upload Documentation
+      uses: actions/upload-artifact@v2
+      with:
+        name: documentation
+        path: doc/ford_site
+        if-no-files-found: error
+
+    - name: Broken Link Check
+      if: ${{ github.ref == 'refs/heads/main'}}
+      uses: technote-space/broken-link-checker-action@v1
+      with:
+        TARGET: file://${{ github.workspace }}/ford_site/index.html
+        RECURSIVE: true
+        ASSIGNEES: ${{ github.actor }}
+
+    - name: Deploy API Documentation
+      uses: JamesIves/[email protected]
+      if: ${{ github.event_name == 'push'  &&  github.ref == 'refs/heads/main' }}
+      with:
+        github_token: ${{ secrets.GITHUB_TOKEN }}
+        branch: gh-pages
+        folder: doc/ford_site

README.md

@@ -1,11 +1,37 @@
-# envelopes
-Simple program to calculate biphasic phase envolopes
+# fenvelopes
+Fortran program to calculate phase envelopes.
 
-## Input files
-The program assumes there is a `input.nml` file at it's path, which contains
-all the relevant data for the system.
+This is an ongoing project that intends te be a fully fledged generator of phase
+equilibria diagrams using Equations of State.
+
+## Capabilities
+Right now `fenvelopes` calculates three kinds of phase-envelopes.
+
+- [x] Two-phase PT envelopes
+- [ ] Three-phase PT envelopes
+- [x] Two-phase Px envelopes
+- [ ] Three-phase Px envelopes
+    - [x] Px envelopes based on double saturation points.
+    - [ ] Isolated Px envelopes.
+- [ ] Python wrappers to ease up scripting and plotting.
+
+## Usage
+This program is intended to be used as a `CLI` software. The command used to
+calculate phase diagrams is:
+
+```bash
+fenvelopes --infile input_file.nml
+```
+
+This will generate an `fenvelopes_output` directory. Which contains all the
+generated output files with the relevant data.
+
+### Input files
+The input files 
 
 ```fortran
+! input.nml
+!
 ! Namelist based input file
 ! =========================
 !
@@ -17,24 +43,26 @@ all the relevant data for the system.
 
 
 &nml_setup
+    ! General settings
     nc=5,                ! Number of components
     model="PR78",        ! SRK PR76 PR78
-    mixrule="ClassicVdW" ! only ClassicVdW
+    mixrule="ClassicVdW" ! only ClassicVdW for now
 /
 
 &nml_composition
     names="PC1" "PC2" "PC3" "PC4" "H2O"
-    spec="critical", ! critical or parameters
+    spec="critical", ! critical or parameters specification
     z=0.15 0.10 0.10 0.15 0.50
 /
 
-&nml_classicvdw
+&nml_classicvdw ! Classic VdW mixing rule parameters
     ! kij matrix
-    kij(1, :)=0	0	0	0	0.7192
-    kij(2, :)=0	0	0	0	0.4598
-    kij(3, :)=0	0	0	0	0.2673
-    kij(4, :)=0	0	0	0	0.2417
-    kij(5, :)=0.7192	0.4598	0.2673	0.2417	0
+    kij(1, :)=0      0      0      0      0.7192
+    kij(2, :)=0      0      0      0      0.4598
+    kij(3, :)=0      0      0      0      0.2673
+    kij(4, :)=0      0      0      0      0.2417
+    kij(5, :)=0.7192 0.4598 0.2673 0.2417 0
+
     ! lij matrix
     lij(:, :) = 0
 /
@@ -51,18 +79,52 @@ all the relevant data for the system.
     ! Acentric Factor
     w=0.098 0.535 0.891 1.085 0.344
 /
+
+&nml_px ! Px envelopes relevant info
+    ! Temperature
+    T=350.0
+
+    ! Initial composition, ussualy the same as the main fluid.
+    z_0=0.15 0.10 0.10 0.15 0.50 
+
+    ! Injection fluid composition
+    z_injection=1 0 0 0 0
+
+    ! Which kind of injection to realize
+    injection_case="displace" ! [dilute|displace]
+/
 ```
 
-## Execution
-This program is intended to work with `fpm`, to run it just use `fpm run`
+### Output
+All the output is directed to a generated folder `fenvelopes_output`. With the files
+
+`env-<nphases>ph-<env_kind>_<envnumber>.dat`
+
+Were all the envelope's calculated points are written in a `csv-like` format,
+delimited by spaces.
+
+## Installation
+This program uses [`fpm`](https://fpm.fortran-lang.org) as a builder. `fpm`
+handles all the needed dependencies and compiling procedures.
+It is distributed in many ways, but we recommend the `pip` distribution. 
 
-## Output
-Several output files are produced, `X_it*` files correspond to each iteration
-point, `ENV2_OUT*` files correspond to the phase envelope structured to plot
-with gnuplot, and there is also an `output.csv` file that contains the same
-information but on another format.
+```bash
+# using pipx
+pipx install fpm
+```
+
+To install this program is as simple as:
+
+```
+git clone https://www.github.com/fedebenelli/envelopes
+cd envelopes
+fpm install --profile release
+```
+This will make `fenvelopes` accessible from any directory of your computer
 
-There is a simple `gnuplot` script to plot the phase envelope, just run
-`gnuplot plot.gnu` to make the plot. It should look like this:
+If you don't want to install the program and just run it you can also run it
+with `fpm`
 
-![](figs/example.png)
+```bash
+fpm run --profile release -- --infile <infile.nml PATH>
+```