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Add HIP support #2127

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Add HIP support #2127

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59d2577
Add HIP support
IAlibay Aug 6, 2026
c0f7d22
Update settings
IAlibay Aug 6, 2026
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9 changes: 5 additions & 4 deletions src/openfe/protocols/openmm_utils/omm_compute.py
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Original file line number Diff line number Diff line change
Expand Up @@ -52,6 +52,7 @@ def get_openmm_platform(
"cpu": "CPU",
"opencl": "OpenCL",
"cuda": "CUDA",
"hip": "HIP",
}[str(platform_name).lower()]
except KeyError:
pass
Expand All @@ -61,18 +62,18 @@ def get_openmm_platform(
platform = Platform.getPlatformByName(platform_name)
# Set precision and properties
name = platform.getName()
if name in ["CUDA", "OpenCL"]:
if name in ["CUDA", "OpenCL", "HIP"]:
platform.setPropertyDefaultValue("Precision", "mixed")
if gpu_device_index is not None:
index_list = ",".join(str(i) for i in gpu_device_index)
platform.setPropertyDefaultValue("DeviceIndex", index_list)

if name == "CUDA":
if name in ["CUDA", "HIP"]:
platform.setPropertyDefaultValue("DeterministicForces", "true")

if name != "CUDA":
if name not in ["CUDA", "HIP"]:
wmsg = (
f"Non-CUDA platform selected: {name}, this may significantly "
f"Either a non GPU platform or OpenCL selected: {name}, this may significantly "
"impact simulation performance"
)
warnings.warn(wmsg)
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7 changes: 5 additions & 2 deletions src/openfe/protocols/openmm_utils/omm_settings.py
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Expand Up @@ -329,9 +329,12 @@ class OpenMMEngineSettings(SettingsBaseModel):
"""
OpenMM compute platform to perform MD integration with. If ``None``, will
choose fastest available platform.
Allowed platforms are; ``cuda``, ``opencl``, ``cpu``.
Allowed platforms are; ``cuda``, ``opencl``, ``cpu``, and ``hip``.
Default ``cuda``.

Notes
-----
To use the ``hip`` platform, you will need to install ``openmm-hip``.
"""
gpu_device_index: Optional[list[int]] = None
"""
Expand All @@ -348,7 +351,7 @@ class OpenMMEngineSettings(SettingsBaseModel):

@field_validator("compute_platform")
def supported_sampler(cls, v):
supported = ["cpu", "opencl", "cuda"]
supported = ["cpu", "opencl", "cuda", "hip"]
if v is not None and v.lower() not in supported:
errmsg = f"Only the following OpenMM compute backends are supported: {supported}"
raise ValueError(errmsg)
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