fixes

abinit · Jul 21, 2024 · aeefa50 · aeefa50
1 parent c11c3aa
commit aeefa50
Show file tree

Hide file tree

Showing 3 changed files with 8 additions and 11 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -19,18 +19,14 @@ jobs:
     defaults:
       run:
         shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
+
     strategy:
       fail-fast: false
       matrix:
         config:
           - os: ubuntu-latest
             python: '3.11'
             #python: '>3.9'
-            #extras: ci, optional
-
-        # pytest-split automatically distributes work load so parallel jobs finish in similar time
-        # update durations file with `pytest --store-durations --durations-path tests/files/.pytest-split-durations`
-        #split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
 
     runs-on: ${{ matrix.config.os }}
 
@@ -63,4 +59,4 @@ jobs:
           conda activate abipy
           #abicheck.py --with-flow
           pip install -r requirements-tests.txt
-          cd abipy && pytest -v # --splits 10 --group ${{ matrix.split }} # --durations-path tests/files/.pytest-split-durations tests
+          cd abipy && pytest -v 
diff --git a/abipy/flowtk/abiphonopy.py b/abipy/flowtk/abiphonopy.py
@@ -121,9 +121,10 @@ def on_all_ok(self):
         structure.to(filename=self.outdir.path_in("POSCAR"))
 
         # Write yaml file with displacements.
-        supercell = phonon.get_supercell()
-        displacements = phonon.get_displacements()
-        #directions = phonon.get_displacement_directions()
+        #supercell = phonon.get_supercell()
+        supercell = phonon.supercell
+        #displacements = phonon.get_displacements()
+        displacements = phonon.displacements
         file_IO.write_disp_yaml(displacements, supercell, # directions=directions,
                                 filename=self.outdir.path_in('disp.yaml'))
 

diff --git a/abipy/lumi/lineshape.py b/abipy/lumi/lineshape.py
@@ -333,9 +333,9 @@ def L_hw(self, T=0, lamb=5, w=1, model='multi-D'):
         """
 
         E_x, A = self.A_hw(T, lamb, w, model)
-        C = 1 / (simps(A * E_x ** 3, E_x))
+        C = 1 / (simps(A * E_x ** 3, x=E_x))
         I = C * A * E_x ** 3  # intensity prop to energy CUBE
-        return (E_x, I)
+        return E_x, I
 
     ##### Plot functions ######