Testing in pull requests

.github/workflows/test.yml

@@ -0,0 +1,55 @@
+name: CI
+
+on:
+  push:
+    branches: [ "main" ]
+  pull_request:
+
+permissions:
+  contents: read
+
+env:
+  FORCE_COLOR: 1
+
+jobs:
+  intel_build:
+    name: Intel OneAPI build
+    runs-on: ubuntu-20.04
+    env:
+      FC: mpiifort
+      APT_PACKAGES: >-
+        intel-oneapi-compiler-fortran
+        intel-oneapi-mpi
+        intel-oneapi-mpi-devel
+
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        fetch-depth: 2
+
+    - name: Install fftw
+      run: |
+        echo "Entering FFTW folder"
+        cd fftw
+        echo "Unpacking FFTW"
+        tar -xf fftw.tar.gz
+        echo "Compiling FFTW"
+        cd fftw
+        bash compile.sh
+
+    - name: Add Intel repository
+      run: |
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+        sudo apt-get update
+
+    - name: Install Intel oneAPI compiler
+      run: |
+        sudo apt-get install ${{ env.APT_PACKAGES }}
+        source /opt/intel/oneapi/setvars.sh
+        printenv >> $GITHUB_ENV
+
+    - name: Build ABIN
+      run: cd src/; make clean && make

.gitignore

@@ -1,3 +1,4 @@
-*.o
-*.mod
+src/*.o
+src/*.mod
 src/qdyn
+*.DS_Store

README.md

@@ -65,13 +65,4 @@ Inputs can be prepared with the help of python scripts.
 A series of python scripts is prepared for plotting the data.
 
 ## Notes
-Hydrogen atom test is not working well, probably too much stretch for the code. Spherical harmonic oscilator works so there should be no problem with spherical harmonics.
-
-## TODO
-Imaginary-time propagation and real-time propagation in 1D are finished and tested. Extension of RT to multiple states is currently under progress.
-1) Add rotation matrix for propagation expH1
-2) Add autocorrelation function to the analyze scripts
-3) Add imaginary absorption potential
-
-## small TODO list
-1) change input description in README.md
+Hydrogen atom test is not working well, probably too much stretch for the code. Spherical harmonic oscilator works so there should be no problem with spherical harmonics. A better grid point selection would be necessary for such potential.