Merge pull request #206 from timcallow/fix_tests

Make mixfrac explicit in tests
atomec-project · Oct 10, 2023 · 1d3333a · 1d3333a
2 parents f895b07 + ba34b88
commit 1d3333a
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/tests/pressure_log_test.py b/tests/pressure_log_test.py
@@ -110,7 +110,7 @@ def _run_SCF():
         output = model.CalcEnergy(
             3,
             3,
-            scf_params={"maxscf": 5},
+            scf_params={"maxscf": 5, "mixfrac": 0.3},
             grid_params={"ngrid": 1000},
             band_params={"nkpts": 50},
             verbosity=1,

diff --git a/tests/pressure_sqrt_test.py b/tests/pressure_sqrt_test.py
@@ -102,7 +102,7 @@ def _run_SCF():
         output = model.CalcEnergy(
             6,
             8,
-            scf_params={"maxscf": 5},
+            scf_params={"maxscf": 5, "mixfrac": 0.3},
             grid_params={"ngrid": 1000},
             band_params={"nkpts": 50},
             verbosity=1,

diff --git a/tests/unbound_test.py b/tests/unbound_test.py
@@ -48,7 +48,7 @@ def _run():
         output = model.CalcEnergy(
             3,
             3,
-            scf_params={"maxscf": 3},
+            scf_params={"maxscf": 3, "mixfrac": 0.3},
             grid_params={"ngrid": 1000},
             force_bound=[[0, 0, 0]],
         )