diff --git a/devtools/conda-recipes/anaconda/build.sh b/devtools/conda-recipes/anaconda/build.sh deleted file mode 100644 index 151fdbe..0000000 --- a/devtools/conda-recipes/anaconda/build.sh +++ /dev/null @@ -1,45 +0,0 @@ -#!/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 \ No newline at end of file diff --git a/devtools/conda-recipes/anaconda/meta.yaml b/devtools/conda-recipes/anaconda/meta.yaml deleted file mode 100644 index d767d70..0000000 --- a/devtools/conda-recipes/anaconda/meta.yaml +++ /dev/null @@ -1,70 +0,0 @@ -{% 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 \ No newline at end of file