Merge branch 'better-cp2k-kill' of github.com:exalearn/ExaMol into be…

…tter-cp2k-kill
exalearn · Dec 28, 2023 · ba37ec3 · ba37ec3
2 parents bd360f6 + 42436db
commit ba37ec3
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Showing 3 changed files with 11 additions and 3 deletions.
diff --git a/examol/store/recipes.py b/examol/store/recipes.py
@@ -153,7 +153,7 @@ def suggest_computations(self, record: MoleculeRecord) -> list[SimulationRequest
             # Determine if the geometry has been computed
             matching_conformers = [
                 (x.get_energy(geometry.config_name, geometry.charge, solvent=None), x) for x in record.conformers
-                if x.source == 'relaxation' and x.config_name == geometry.config_name and x.charge == geometry.charge
+                if x.config_name == geometry.config_name and x.charge == geometry.charge
             ]
             if len(matching_conformers) > 0:
                 _, conformer = min(matching_conformers)

diff --git a/examples/redoxmers/run/report.md b/examples/redoxmers/run/report.md
@@ -1,12 +1,12 @@
 # Run Report
-Report time: 2023-10-18 17:38:06.910593
+Report time: 2023-11-30 14:02:53.333870
 
 ## Task Summary
 Measures how many tasks have run as part of the application
 
 | Task Type   |   Count |   Node Hours | Failures   |
 |-------------|---------|--------------|------------|
-| simulation  |       2 |      0.00041 | 0 (0.0%)   |
+| simulation  |       2 |       0.0017 | 0 (0.0%)   |
 
 ## Outcomes over Time
 The property of the molecules over time.

diff --git a/tests/simulation/test_ase.py b/tests/simulation/test_ase.py
@@ -19,6 +19,7 @@
 
 try:
     import xtb  # noqa: F401
+
     has_xtb = True
 except ImportError:
     has_xtb = False
@@ -31,7 +32,14 @@
 cp2k_configs_to_test = ['cp2k_b3lyp_svp', 'cp2k_blyp_szv', 'cp2k_wb97x_d3_tzvpd']
 
 
+class FakeShell:
+
+    def __del__(self):
+        return
+
+
 class FakeCP2K(LennardJones):
+    _shell = FakeShell()
 
     def __init__(self, *args, **kwargs):
         super().__init__()