run pytest --force-regen

aiidaplugins · Sep 5, 2024 · 70c17bd · 70c17bd
1 parent 9321c32
commit 70c17bd
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Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/tests/calculations/test_ase/test_default.in b/tests/calculations/test_ase/test_default.in
@@ -9,7 +9,7 @@ from gpaw import PW
 atoms = ase.io.read('aiida_atoms.json')
 
 calculator = custom_calculator(mode=PW(ecut=300), kpts=(2,2,2))
-atoms.set_calculator(calculator)
+atoms.calc = calculator
 
 optimizer = custom_optimizer(atoms, logfile='aiida_optimizer.log', alpha=0.9)
 optimizer.run(fmax=0.05)

diff --git a/tests/calculations/test_ase/test_gpw_file.in b/tests/calculations/test_ase/test_gpw_file.in
@@ -9,7 +9,7 @@ from gpaw import PW
 atoms = ase.io.read('aiida_atoms.json')
 
 calculator = custom_calculator(mode=PW(ecut=300), kpts=(2,2,2))
-atoms.set_calculator(calculator)
+atoms.calc = calculator
 
 optimizer = custom_optimizer(atoms, logfile='aiida_optimizer.log', alpha=0.9)
 optimizer.run(fmax=0.05)

diff --git a/tests/parsers/test_ase/test_default_gpaw.yml b/tests/parsers/test_ase/test_default_gpaw.yml
@@ -3,12 +3,13 @@ parameters:
   energy_contributions:
     entropy (-st): -0.0
     external: 0.0
+    extrapolated: -21.867772
+    free energy: -21.867772
     kinetic: -58.892375
     local: 0.374148
     potential: 69.325865
     xc: -32.67541
   fermi_energy: 9.10829
-  stress: null
   total_energy: -21.8677718609009
 structure:
   cell: