Changes in CMake configuration (#14)

CMakeLists.txt

@@ -4,20 +4,24 @@
 
 CMAKE_MINIMUM_REQUIRED(VERSION 3.17)
 
-PROJECT(OpenMMNonbondedSlicing VERSION 0.1)
+PROJECT(OpenMMNonbondedSlicing VERSION 0.2.0)
 
 IF(DEFINED ENV{CONDA_PREFIX})
     SET(OPENMM_DIR $ENV{CONDA_PREFIX} CACHE PATH "Where OpenMM is installed")
-    EXECUTE_PROCESS(
-        COMMAND conda list ^openmm\\b
-        OUTPUT_VARIABLE OPENMM_VERSION
-    )
-    STRING(REGEX REPLACE ".* ([0-9]+)\\.[0-9]+\\.[0-9]+.*" "\\1" OPENMM_VERSION_MAJOR "${OPENMM_VERSION}")
-    STRING(REGEX REPLACE ".* [0-9]+\\.([0-9]+)\\.[0-9]+.*" "\\1" OPENMM_VERSION_MINOR "${OPENMM_VERSION}")
-    ADD_COMPILE_DEFINITIONS(OPENMM_VERSION_MAJOR=${OPENMM_VERSION_MAJOR})
-    ADD_COMPILE_DEFINITIONS(OPENMM_VERSION_MINOR=${OPENMM_VERSION_MINOR})
 ENDIF(DEFINED ENV{CONDA_PREFIX})
 
+EXECUTE_PROCESS(
+    COMMAND conda list ^openmm\\b
+    OUTPUT_VARIABLE OPENMM_VERSION
+)
+IF (NOT OPENMM_VERSION)
+    MESSAGE(FATAL_ERROR "OpenMM conda package not found. Please install OpenMM with conda.")
+ENDIF(NOT OPENMM_VERSION)
+STRING(REGEX REPLACE ".* ([0-9]+)\\.[0-9]+\\.[0-9]+.*" "\\1" OPENMM_VERSION_MAJOR "${OPENMM_VERSION}")
+STRING(REGEX REPLACE ".* [0-9]+\\.([0-9]+)\\.[0-9]+.*" "\\1" OPENMM_VERSION_MINOR "${OPENMM_VERSION}")
+ADD_COMPILE_DEFINITIONS(OPENMM_VERSION_MAJOR=${OPENMM_VERSION_MAJOR})
+ADD_COMPILE_DEFINITIONS(OPENMM_VERSION_MINOR=${OPENMM_VERSION_MINOR})
+
 INCLUDE_DIRECTORIES("${OPENMM_DIR}/include")
 LINK_DIRECTORIES("${OPENMM_DIR}/lib" "${OPENMM_DIR}/lib/plugins")
 

devtools/conda-recipes/anaconda/build.sh

@@ -0,0 +1,45 @@
+#!/bin/bash
+
+set -euxo pipefail
+
+rm -rf build || true
+
+CMAKE_FLAGS="  -DCMAKE_INSTALL_PREFIX=${PREFIX}"
+CMAKE_FLAGS+=" -DCMAKE_BUILD_TYPE=Release"
+
+CMAKE_FLAGS+=" -DOPENMM_DIR=${PREFIX}"
+CMAKE_FLAGS+=" -DPLUGIN_LIBRARY_DIR=${PREFIX}/lib"
+
+# OpenCL
+CMAKE_FLAGS+=" -DPLUGIN_BUILD_OPENCL_LIB=ON"
+CMAKE_FLAGS+=" -DOPENCL_INCLUDE_DIR=${PREFIX}/include"
+CMAKE_FLAGS+=" -DOPENCL_LIBRARY=${PREFIX}/lib/libOpenCL${SHLIB_EXT}"
+
+# if CUDA_HOME is defined and not empty, we enable CUDA
+if [[ -n ${CUDA_HOME-} ]]; then
+    CMAKE_FLAGS+=" -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_HOME}"
+    CMAKE_FLAGS+=" -DCMAKE_LIBRARY_PATH=${CUDA_HOME}/lib64/stubs"
+    CMAKE_FLAGS+=" -DPLUGIN_BUILD_CUDA_LIB=ON"
+fi
+
+if [[ "$target_platform" == osx* ]]; then
+    CMAKE_FLAGS+=" -DCMAKE_OSX_SYSROOT=${CONDA_BUILD_SYSROOT}"
+    CMAKE_FLAGS+=" -DCMAKE_OSX_DEPLOYMENT_TARGET=${MACOSX_DEPLOYMENT_TARGET}"
+fi
+
+# Build in subdirectory and install.
+mkdir -p build
+cd build
+cmake ${CMAKE_FLAGS} ${SRC_DIR}
+make -j$CPU_COUNT install
+make -j$CPU_COUNT PythonInstall
+
+# Include test executables too
+mkdir -p ${PREFIX}/share/openmm-nonbonded-slicing/tests
+if [[ "$target_platform" == osx* ]]; then
+    find . -name "Test*" -perm +0111 -type f \
+        -exec python $RECIPE_DIR/patch_osx_tests.py "{}" \; \
+        -exec cp "{}" $PREFIX/share/openmm-nonbonded-slicing/tests/ \;
+else
+    find . -name "Test*" -executable -type f -exec cp "{}" $PREFIX/share/openmm-nonbonded-slicing/tests/ \;
+fi

devtools/conda-recipes/anaconda/meta.yaml

@@ -0,0 +1,70 @@
+{% set version = environ['PLUGIN_VERSION'][1:] %}
+
+package:
+  name: openmm-nonbonded-slicing
+  version: {{ version }}
+
+source:
+  git_url: ../../../
+
+build:
+  number: 0
+  script: build.sh
+
+requirements:
+  build:
+    - {{ compiler('cxx') }}
+    - {{ compiler('cuda') }}  # [linux and cuda_compiler_version != 'None']
+    - {{ cdt('mesa-libgl-devel') }}  # [linux]
+    - cmake
+    - make
+    - conda-build
+
+  host:
+    - python
+    - pip
+    - openmm
+    - swig <4.1
+    - ocl-icd  # [linux]
+    - khronos-opencl-icd-loader  # [osx]
+  run:
+    - python
+    - {{ pin_compatible('openmm', lower_bound='7.7') }}
+    - ocl-icd  # [linux]
+    - ocl-icd-system  # [linux]
+    - khronos-opencl-icd-loader  # [osx]
+    - ocl_icd_wrapper_apple      # [osx]
+
+test:
+  imports:
+    - nonbondedslicing
+  commands: |
+    cd ${PREFIX}/share/openmm-nonbonded-slicing/tests
+    set +e
+    for f in Test*; do
+      if [[ $f == *Cuda* || $f == *OpenCL* ]]; then
+        continue
+      fi
+      ./${f}
+      ((exitcode+=$?))
+    done
+    exit $exitcode
+
+about:
+  home: https://github.com/craabreu/openmm-nonbonded-slicing
+  summary: 'An OpenMM plugin for slicing nonbonded interactions'
+  description: |
+    This plugin contains the SlicedNonbondedForce class, a variant of
+    OpenMM's NonbondedForce. By partitioning all particles among disjoint
+    subsets, the total potential energy becomes a linear combination of
+    contributions from pairs of subsets.
+  license: MIT
+  license_family: MIT
+  license_file: LICENSE.md
+  doc_url: https://craabreu.github.io/openmm-nonbonded-slicing
+  dev_url: https://github.com/craabreu/openmm-nonbonded-slicing
+
+extra:
+  recipe-maintainers:
+    - craabreu
+    - jananzhu

python/setup.py

@@ -31,7 +31,7 @@
 
 setup(
     name='nonbondedslicing',
-    version='1.0',
+    version='@CMAKE_PROJECT_VERSION@',
     py_modules=['nonbondedslicing'],
     ext_modules=[extension],
 )