Merge pull request #468 from OpenBioSim/fix_467

lohedges · web-flow · commit b3c8aea2e2c5 · 2025-11-06T12:47:05.000Z
Fix issue #467
diff --git a/python/BioSimSpace/Process/_openmm.py b/python/BioSimSpace/Process/_openmm.py
@@ -2037,6 +2037,9 @@ def _add_config_platform(self):
                     "'CUDA' platform selected but 'CUDA_VISIBLE_DEVICES' "
                     "environment variable is unset. Defaulting to '0'."
                 )
+            else:
+                num_devices = len(cuda_devices.split(","))
+                cuda_devices = ",".join([str(x) for x in range(num_devices)])
             self.addToConfig("properties = {'CudaDeviceIndex': '%s'}" % cuda_devices)
         elif self._platform == "OPENCL":
             opencl_devices = _os.environ.get("OPENCL_VISIBLE_DEVICES")
@@ -2046,6 +2049,9 @@ def _add_config_platform(self):
                     "'OpenCL' platform selected but 'OPENCL_VISIBLE_DEVICES' "
                     "environment variable is unset. Defaulting to '0'."
                 )
+            else:
+                num_devices = len(opencl_devices.split(","))
+                opencl_devices = ",".join([str(x) for x in range(num_devices)])
             self.addToConfig(
                 "properties = {'OpenCLDeviceIndex': '%s'}" % opencl_devices
             )
diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py
@@ -1984,6 +1984,9 @@ def _add_config_platform(self):
                     "'CUDA' platform selected but 'CUDA_VISIBLE_DEVICES' "
                     "environment variable is unset. Defaulting to '0'."
                 )
+            else:
+                num_devices = len(cuda_devices.split(","))
+                cuda_devices = ",".join([str(x) for x in range(num_devices)])
             self.addToConfig("properties = {'CudaDeviceIndex': '%s'}" % cuda_devices)
         elif self._platform == "OPENCL":
             opencl_devices = _os.environ.get("OPENCL_VISIBLE_DEVICES")
@@ -1993,6 +1996,9 @@ def _add_config_platform(self):
                     "'OpenCL' platform selected but 'OPENCL_VISIBLE_DEVICES' "
                     "environment variable is unset. Defaulting to '0'."
                 )
+            else:
+                num_devices = len(opencl_devices.split(","))
+                opencl_devices = ",".join([str(x) for x in range(num_devices)])
             self.addToConfig(
                 "properties = {'OpenCLDeviceIndex': '%s'}" % opencl_devices
             )

Original file line number	Diff line number	Diff line change
`@@ -2037,6 +2037,9 @@ def _add_config_platform(self):`
`2037`	`2037`	`"'CUDA' platform selected but 'CUDA_VISIBLE_DEVICES' "`
`2038`	`2038`	`"environment variable is unset. Defaulting to '0'."`
`2039`	`2039`	`)`
	`2040`	`+ else:`
	`2041`	`+ num_devices = len(cuda_devices.split(","))`
	`2042`	`+ cuda_devices = ",".join([str(x) for x in range(num_devices)])`
`2040`	`2043`	`self.addToConfig("properties = {'CudaDeviceIndex': '%s'}" % cuda_devices)`
`2041`	`2044`	`elif self._platform == "OPENCL":`
`2042`	`2045`	`opencl_devices = _os.environ.get("OPENCL_VISIBLE_DEVICES")`
`@@ -2046,6 +2049,9 @@ def _add_config_platform(self):`
`2046`	`2049`	`"'OpenCL' platform selected but 'OPENCL_VISIBLE_DEVICES' "`
`2047`	`2050`	`"environment variable is unset. Defaulting to '0'."`
`2048`	`2051`	`)`
	`2052`	`+ else:`
	`2053`	`+ num_devices = len(opencl_devices.split(","))`
	`2054`	`+ opencl_devices = ",".join([str(x) for x in range(num_devices)])`
`2049`	`2055`	`self.addToConfig(`
`2050`	`2056`	`"properties = {'OpenCLDeviceIndex': '%s'}" % opencl_devices`
`2051`	`2057`	`)`
Original file line number	Diff line number	Diff line change
`@@ -1984,6 +1984,9 @@ def _add_config_platform(self):`
`1984`	`1984`	`"'CUDA' platform selected but 'CUDA_VISIBLE_DEVICES' "`
`1985`	`1985`	`"environment variable is unset. Defaulting to '0'."`
`1986`	`1986`	`)`
	`1987`	`+ else:`
	`1988`	`+ num_devices = len(cuda_devices.split(","))`
	`1989`	`+ cuda_devices = ",".join([str(x) for x in range(num_devices)])`
`1987`	`1990`	`self.addToConfig("properties = {'CudaDeviceIndex': '%s'}" % cuda_devices)`
`1988`	`1991`	`elif self._platform == "OPENCL":`
`1989`	`1992`	`opencl_devices = _os.environ.get("OPENCL_VISIBLE_DEVICES")`
`@@ -1993,6 +1996,9 @@ def _add_config_platform(self):`
`1993`	`1996`	`"'OpenCL' platform selected but 'OPENCL_VISIBLE_DEVICES' "`
`1994`	`1997`	`"environment variable is unset. Defaulting to '0'."`
`1995`	`1998`	`)`
	`1999`	`+ else:`
	`2000`	`+ num_devices = len(opencl_devices.split(","))`
	`2001`	`+ opencl_devices = ",".join([str(x) for x in range(num_devices)])`
`1996`	`2002`	`self.addToConfig(`
`1997`	`2003`	`"properties = {'OpenCLDeviceIndex': '%s'}" % opencl_devices`
`1998`	`2004`	`)`