fixed #128

.travis.yml

@@ -29,7 +29,7 @@ install:
 
   - pip install "git+https://github.com/SCM-NV/PLAMS@master#egg=plams-1.2"
   - pip install "https://github.com/SCM-NV/qmflows/tarball/master#egg=qmflows"
-  - pip install .[test]
+  - pip install .[test] -v
 
 
 before_script:

nac/workflows/workflow_stddft_spectrum.py

@@ -137,9 +137,9 @@ def compute_oscillator_strengths(
 
     def compute_transition_matrix(matrix):
         return np.stack(
-            np.sum(
+            [np.sum(
                 np.sqrt(2 * delta_ia / omega[i]) * xia[:, i] * matrix)
-            for i in range(nocc*nvirt))
+             for i in range(nocc*nvirt)])
 
     # 2) Compute the transition dipole matrix TDM(i->a)
     # Call the function that computes transition dipole moments integrals

test/test_coupling.py

@@ -60,7 +60,7 @@ def check_hamiltonians(hamiltonians: str) -> None:
     Check that the hamiltonians were written correctly
     """
     energies = np.stack([np.diag(np.loadtxt(ts[1])) for ts in hamiltonians])
-    couplings = np.stack(np.loadtxt(ts[0]) for ts in hamiltonians)
+    couplings = np.stack([np.loadtxt(ts[0]) for ts in hamiltonians])
 
     # check that energies and couplings are finite values
     assert np.isfinite(energies).all()