simpler approach

cbc-univie · May 16, 2024 · b1ff84f · b1ff84f
1 parent 113a5d4
commit b1ff84f
Showing 1 changed file with 15 additions and 15 deletions.
diff --git a/transformato/analysis.py b/transformato/analysis.py
@@ -132,21 +132,21 @@ def _generate_openMM_system(self, env: str, lambda_state: int) -> Simulation:
             psf_file_path = f"{self.base_path}/intst{lambda_state}/{conf_sub['intermediate-filename']}.parm7"
             psf = AmberPrmtopFile(psf_file_path)
         # generate simulations object and set states
-        if not isinstance(self.configuration["simulation"]["GPU"], bool):
-            if self.configuration["simulation"]["GPU"].upper() == "OPENCL":
-                logger.info(
-                    "We are using the OpenCL platform for the analysis as specified in the yaml file"
-                )
-                platform = Platform.getPlatformByName("OpenCL")
-                platformProperties = {"UseCpuPme": "true"}
-                simulation = Simulation(
-                    psf.topology,
-                    system,
-                    integrator,
-                    platform,
-                    platformProperties,
-                )
-        elif self.configuration["simulation"]["GPU"] == True:
+#        if not isinstance(self.configuration["simulation"]["GPU"], bool):
+#            if  self.configuration["simulation"]["GPU"].upper() == "OPENCL":
+#                logger.info(
+#                    "We are using the OpenCL platform for the analysis as specified in the yaml file"
+#                )
+#                platform = Platform.getPlatformByName("OpenCL")
+#                platformProperties = {"UseCpuPme": "true"}
+#                simulation = Simulation(
+#                    psf.topology,
+#                    system,
+#                    integrator,
+#                    platform,
+#                    platformProperties,
+#                )
+        if self.configuration["simulation"]["GPU"] == True:
             logger.info("We are using CUDA")
             platform = Platform.getPlatformByName("CUDA")
             simulation = Simulation(psf.topology, system, integrator, platform)