Autocorrelation function (#20)

* Adding autocorrelation function to QDyn!

Tested on OH radical producing correct eigenenergies.

* Updating test outputs with new autocorrelation keyword printing

* Adding 1D autocorrelation function test

Test compares eigenenergies obtained from autocorrelation function and from IT dynamics.

* Adding scipy to python in CI tests.yml

* Checking also skipped tests in tests.yml

* Fixing errors in tests.yml

Author: JanosJiri

.github/workflows/tests.yml

@@ -22,7 +22,8 @@ jobs:
           sudo apt-get install -y \
               build-essential gfortran make \
               libfftw3-dev liblapack-dev \
-              python3 python3-numpy
+              python3 python3-pip python3-numpy
+          python3 -m pip install scipy
 
       # 3️⃣  Compile the QDyn executable (bin ends up in src/qdyn)
       - name: Build qdyn
@@ -43,4 +44,9 @@ jobs:
           if grep "ERROR found" test_output.log; then
             echo "Some tests failed — see log above."
             exit 1
+          elif grep "SKIP found" test_output.log; then
+            echo "Some tests skipped — see log above."
+            exit 1
+          else
+            echo "All tests passed."
           fi