Switch to CPU platform for single point energy test, shortened length…

… of simulations run in process tests
OpenBioSim · Aug 8, 2024 · 993c825 · 993c825
1 parent 2643b30
commit 993c825
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Showing 2 changed files with 42 additions and 12 deletions.
diff --git a/tests/FreeEnergy/test_atm.py b/tests/FreeEnergy/test_atm.py
@@ -438,13 +438,15 @@ def test_single_point_energies(TEMOA_host, TEMOA_lig1, TEMOA_lig2):
         production = BSS.Process.OpenMM(
             system,
             production_atm,
-            platform="CUDA",
+            platform="CPU",
             setup_only=True,
             work_dir=tmpdirname,
             **{"_is_testing": True},
         )
         production.start()
         production.wait()
+
+        assert not production.isError()
         # now get the file containing single points
         df = pd.read_csv(os.path.join(tmpdirname, "energies_singlepoint.csv"))
         ens = df.to_dict()
@@ -477,10 +479,9 @@ def test_single_point_energies(TEMOA_host, TEMOA_lig1, TEMOA_lig2):
             "com": 0.0,
             "distance": 0.02983,
             "angle": 0.0072010,
-            "dihedral": 6.234e-07,
+            "dihedral": 3.55355e-13,
             "position_restraint": 0.0,
         }
-        print(ens_nonlam)
         for key, en in ens_GL_nolam.items():
             assert pytest.approx(ens_nonlam[key][0], rel=1e-3) == en
 

diff --git a/tests/Process/test_atm.py b/tests/Process/test_atm.py
@@ -7,7 +7,7 @@ def test_ATM_min(TEMOA_hostguest):
     # First get a system with data
     system, data = TEMOA_hostguest
     # Generate a minimisation protocol
-    prot_min = BSS.Protocol.AToMMinimisation(data=data, steps=100)
+    prot_min = BSS.Protocol.AToMMinimisation(data=data, steps=1)
 
     run_process(system, prot_min)
     del system, data
@@ -18,7 +18,11 @@ def test_ATM_equil_noATMForce(TEMOA_hostguest):
     system, data = TEMOA_hostguest
     # Generate an equilibration protocol
     prot_equil = BSS.Protocol.AToMEquilibration(
-        data=data, runtime="0.2 ps", use_atm_force=False
+        data=data,
+        runtime="4 fs",
+        use_atm_force=False,
+        report_interval=1,
+        restart_interval=1,
     )
 
     run_process(system, prot_equil)
@@ -30,7 +34,11 @@ def test_ATM_equil_withATMForce(TEMOA_hostguest):
     system, data = TEMOA_hostguest
     # Generate an equilibration protocol
     prot_equil = BSS.Protocol.AToMEquilibration(
-        data=data, runtime="0.2 ps", use_atm_force=True
+        data=data,
+        runtime="4 fs",
+        use_atm_force=True,
+        report_interval=1,
+        restart_interval=1,
     )
 
     run_process(system, prot_equil)
@@ -41,7 +49,13 @@ def test_ATM_anneal(TEMOA_hostguest):
     # First get a system with data
     system, data = TEMOA_hostguest
     # Generate an annealing protocol
-    prot_anneal = BSS.Protocol.AToMAnnealing(data=data, runtime="0.2 ps")
+    prot_anneal = BSS.Protocol.AToMAnnealing(
+        data=data,
+        runtime="4 fs",
+        report_interval=1,
+        restart_interval=1,
+        anneal_numcycles=1,
+    )
 
     run_process(system, prot_anneal)
     del system, data
@@ -66,8 +80,10 @@ def test_custom_ATM_anneal(TEMOA_hostguest):
     protocol = BSS.Protocol.AToMAnnealing(
         data=data,
         anneal_values=annealing_dict,
-        anneal_numcycles=10,
-        runtime="0.2 ps",
+        anneal_numcycles=1,
+        runtime="2 fs",
+        report_interval=1,
+        restart_interval=1,
     )
     run_process(system, protocol)
 
@@ -76,19 +92,32 @@ def test_ATM_production(TEMOA_hostguest):
     # First get a system with data
     system, data = TEMOA_hostguest
     # Generate a production protocol
-    prot_prod = BSS.Protocol.AToMProduction(data=data, runtime="0.2 ps")
+    prot_prod = BSS.Protocol.AToMProduction(
+        data=data,
+        runtime="2 fs",
+        report_interval=1,
+        restart_interval=1,
+    )
 
     run_process(system, prot_prod)
 
     # now test "MBAR" analysis method
     prot_prod = BSS.Protocol.AToMProduction(
-        data=data, runtime="0.2 ps", analysis_method="MBAR"
+        data=data,
+        runtime="2 fs",
+        analysis_method="MBAR",
+        report_interval=1,
+        restart_interval=1,
     )
     run_process(system, prot_prod)
 
     # finally, test the "both" analysis method
     prot_prod = BSS.Protocol.AToMProduction(
-        data=data, runtime="0.2 ps", analysis_method="both"
+        data=data,
+        runtime="2 fs",
+        analysis_method="both",
+        report_interval=1,
+        restart_interval=1,
     )
     run_process(system, prot_prod)