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Support HIP #951

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Support HIP #951

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4de01ef
Don't warn if using HIP
mikemhenry Oct 8, 2024
e806bc3
add news item
mikemhenry Oct 8, 2024
5149b84
Merge branch 'main' into feat/support_hip
mikemhenry Oct 23, 2024
5b5953b
set percision and DeterministicForces for hip
mikemhenry Oct 29, 2024
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23 changes: 23 additions & 0 deletions news/support_hip.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* HIP Platform Support

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
7 changes: 4 additions & 3 deletions openfe/protocols/openmm_rfe/_rfe_utils/compute.py
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Expand Up @@ -35,6 +35,7 @@ def get_openmm_platform(platform_name=None):
'cpu': 'CPU',
'opencl': 'OpenCL',
'cuda': 'CUDA',
'hip': 'HIP',
}[str(platform_name).lower()]
except KeyError:
pass
Expand All @@ -43,14 +44,14 @@ def get_openmm_platform(platform_name=None):
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 name == 'CUDA':
if name in ['CUDA', 'HIP']:
platform.setPropertyDefaultValue(
'DeterministicForces', 'true')

if name != 'CUDA':
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Do we need to set DeterministicForces or Percision for HIP?

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Good catch, I was able to do that with the OpenMM API, but I need to test on a real GPU to see if it works (as in, setting those properties worked on my openMM HIP build but it could crash as soon as I try and run a MD step on the GPU)

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Is there an easy way to test this out? I.e. would spinning up an AWS runner that uses an AMD card work?

if name not in ['CUDA', 'HIP']:
wmsg = (f"Non-GPU platform selected: {name}, this may significantly "
"impact simulation performance")
warnings.warn(wmsg)
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