[WIP] Install and build OpenMM for CUDA 10.0

appveyor.yml

@@ -47,15 +47,16 @@ environment:
     - PYTHON: "C:\\Miniconda3-x64"
       CONDA_PY: "37"
       PYTHON_VERSION: "3.7.x"
-      PYTHON_ARCH: "67"
+      PYTHON_ARCH: "64"
 
 install:
-  - cmd: call .\\devtools\\appveyor\\install_cuda.cmd
+  - cmd: call .\\devtools\\appveyor\\install_cuda100.cmd
   - "SET PATH=%PYTHON%;%PYTHON%\\Scripts;%PATH%"
-  - conda update -yq --all
-  - conda install -yq conda==4.3.34 conda-build==2.1.17 jinja2 anaconda-client
   - conda config --add channels omnia
   - conda config --add channels conda-forge
+  - conda update -yq --all
+  #- conda install -yq conda==4.3.34 conda-build==2.1.17 jinja2 anaconda-client
+  - conda install -yq conda-build jinja2 anaconda-client
   - powershell .\\devtools\\appveyor\\missing-headers.ps1
   # conda-build for some inane reason, effectively puts C:\cygwin\bin at the
   # front of the PATH, ahead of everything else, regardless. See

conda-build-all

@@ -102,7 +102,7 @@ def main():
         '--numpy',
         help="Set the NumPy version used by conda build",
         metavar="NUMPY_VER",
-        default='1.13,1.14,1.15',
+        default='1.14,1.15',
     )
     p.add_argument(
         '-v', '--verbose',

devtools/appveyor/install_cuda.cmd → devtools/appveyor/install_cuda100.cmd

@@ -27,14 +27,15 @@ dir "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA"
 dir "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v10.0"
 dir "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v10.0\bin"
 dir "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v10.0\lib"
+dir "C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v10.0\lib\x64"
 
 if NOT EXIST "%ProgramFiles%\NVIDIA GPU Computing Toolkit\CUDA\v10.0\bin\cudart64_100.dll" (
 echo "Failed to install CUDA"
 exit /B 1
 )
 
 set PATH=%ProgramFiles%\NVIDIA GPU Computing Toolkit\CUDA\v10.0\bin;%ProgramFiles%\NVIDIA GPU Computing Toolkit\CUDA\v10.0\libnvvp;%PATH%
-set CUDA_VERSION="10.0"
-set CUDA_SHORT_VERSION="100"
+set CUDA_VERSION=10.0
+set CUDA_SHORT_VERSION=100
 
 nvcc -V

openmm/bld.bat

@@ -2,10 +2,9 @@ mkdir build
 cd build
 
 set FFTW=C:\Miniconda3\pkgs\fftw3f-3.3.4-vc14_2\Library
-set APPSDK=C:\Program Files (x86)\AMD APP SDK\2.9-1
-set CUDASDK=C:/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v9.2
+set CUDASDK=C:/Program Files/NVIDIA GPU Computing Toolkit/CUDA/v10.0
 "C:\Program Files\CMake\bin\cmake.exe" .. -G "NMake Makefiles JOM" -DCMAKE_INSTALL_PREFIX=%PREFIX% -DCMAKE_BUILD_TYPE=Release -DOPENMM_GENERATE_API_DOCS=ON ^
-    -DOPENCL_INCLUDE_DIR="%APPSDK%\include" -DOPENCL_LIBRARY="%APPSDK%\lib\x86_64\OpenCL.lib" ^
+    -DOPENCL_INCLUDE_DIR="%CUDASDK%\include" -DOPENCL_LIBRARY="%CUDASDK%\lib\x64\OpenCL.lib" ^
     -DFFTW_INCLUDES="%FFTW%/include" -DFFTW_LIBRARY="%FFTW%/lib/libfftw3f-3.lib" -DCUDA_TOOLKIT_ROOT_DIR="%CUDASDK%"
 
 jom install
@@ -20,4 +19,4 @@ robocopy %PREFIX%\docs openmm-docs * /e /move
 mkdir %PREFIX%\docs
 move openmm-docs %PREFIX%\docs\openmm
 mkdir %PREFIX%\share\openmm
-move %PREFIX%\examples %PREFIX%\share\openmm
+move %PREFIX%\examples %PREFIX%\share\openmm

openmm/meta.yaml

@@ -12,12 +12,11 @@ source:
     - silent-latexpdf.patch
 
 extra:
-  upload: rccuda{{ CUDA_SHORT_VERSION }}{{ ",rc" if CUDA_SHORT_VERSION == "92" else ""}}
+  upload: rccuda{{ CUDA_SHORT_VERSION }}{{ ",rc" if CUDA_SHORT_VERSION == "100" else ""}}
   force_upload: False
 
 build:
   number: 0
-  skip: True # [win]
   detect_binary_files_with_prefix: False
   string: py{{py}}_cuda{{ CUDA_SHORT_VERSION }}_rc_1
   #features: