specify a dummy aims command directly, not via an ase configuration

libAtoms · Jun 11, 2024 · 736a943 · 736a943
1 parent 7dcd9fb
commit 736a943
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Showing 2 changed files with 2 additions and 7 deletions.
diff --git a/.github/workflows/pytests.yml b/.github/workflows/pytests.yml
@@ -45,11 +45,6 @@ jobs:
           python3 -m pip install ase==3.23.0 
           echo -n "ASE VERSION "
           python3 -c "import ase; print(ase.__file__, ase.__version__)"
-          # set up a mock configuration, so file-based calculator tests
-          # that don't call the executable still work 
-          # (e.g. test_aims.py::test_setup_calc_params)
-          echo "[aims]\ncommand=_DUMMY_" > ${HOME}/ase_config.ini
-          export ASE_CONFIG_PATH=${HOME}/ase_config.ini
 
       - name: Install intel-oneapi-mkl for phono3py
         run: |

diff --git a/tests/calculators/test_aims.py b/tests/calculators/test_aims.py
@@ -59,7 +59,7 @@ def parameters_nonperiodic():
     }
     return parameters
 
-
+@aims_prerequisites
 def test_setup_calc_params(parameters_nonperiodic):
 
     parameters = parameters_nonperiodic
@@ -75,7 +75,7 @@ def test_setup_calc_params(parameters_nonperiodic):
     parameters.update(parameters_periodic)
 
     # needed so new ASE versions don't complain about a lack of configuration
-    parameters["calculator_exec"] = "_DUMMY_"
+    parameters["profile"] = AimsProfile("_DUMMY_")
 
     # PBC is FFF
     atoms = Atoms("H")