remove gpu id (#7)

galaxycomputationalchemistry · Apr 23, 2020 · c3797a5 · c3797a5
1 parent 9e91465
commit c3797a5
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Showing 4 changed files with 3 additions and 6 deletions.
diff --git a/duck/steps/equlibrate.py b/duck/steps/equlibrate.py
@@ -13,7 +13,6 @@ def do_equlibrate(force_constant_equilibrate=1.0,gpu_id=0):
     if gpu_id != None:
         platform = mm.Platform_getPlatformByName("CUDA")
         platformProperties["CudaPrecision"] = "double"
-        platformProperties["CudaDeviceIndex"] = gpu_id
     else:
         platform = mm.Platform_getPlatformByName("CPU")
     platformProperties["DeterministicForces"] = 'true'
@@ -96,4 +95,4 @@ def do_equlibrate(force_constant_equilibrate=1.0,gpu_id=0):
     return [checkpoint]
 
 if __name__ == "__main__":
-    do_equlibrate()
+    do_equlibrate()
diff --git a/duck/steps/normal_md.py b/duck/steps/normal_md.py
@@ -35,7 +35,6 @@ def perform_md(
     if gpu_id != None:
         platform = mm.Platform_getPlatformByName("CUDA")
         platformProperties["CudaPrecision"] = "double"
-        platformProperties["CudaDeviceIndex"] = gpu_id
     else:
         platform = mm.Platform_getPlatformByName("CPU")
     platformProperties["DeterministicForces"] = 'true'

diff --git a/duck/steps/steered_md.py b/duck/steps/steered_md.py
@@ -34,7 +34,6 @@ def run_steered_md(
     if gpu_id != None:
         platform = mm.Platform_getPlatformByName("CUDA")
         platformProperties["CudaPrecision"] = "double"
-        platformProperties["CudaDeviceIndex"] = gpu_id
     else:
         platform = mm.Platform_getPlatformByName("CPU")
     platformProperties["DeterministicForces"] = 'true'

diff --git a/environment.yaml b/environment.yaml
@@ -1,15 +1,15 @@
 name: duck
 channels:
   - omnia
+  - bioconda
   - conda-forge
   - defaults
 dependencies:
+  - openduck
   - python=3.6
   - yank
   - rdkit==2018.09.01
   - pdbfixer
   - openforcefield=0.4.0
   - boto3
   - cudatoolkit=9.2
-  - pip:
-    - nose