Merge pull request #990 from jchodera/update-openmm-dev-recipe

Removed outdated devtools/conda-recipe

devtools/conda-recipe/README.md

-This is a recipe for building the current development package into a conda binary.
-
-The installation on travis-ci is done by building the conda package, installing
-it, running the tests, and then if successful pushing the package to binstar
-(and the docs to AWS S3). The binstar auth token is an encrypted environment
-variable generated using:
-
-binstar auth -n openmm-travis -o omnia --max-age 22896000 -c --scopes api:write
-
-and then saved in the environment variable BINSTAR_TOKEN.
-
-You can set up travis to store an encrypted token via
-
-gem install travis travis encrypt BINSTAR_TOKEN=xx
-
-where xx is the token output by binstar. The final command should print a line (containing 'secure') for inclusion in your .travis.yml file.

devtools/conda-recipe/build.sh

-#!/bin/bash
-
-CMAKE_FLAGS="-DCMAKE_INSTALL_PREFIX=$PREFIX"
-
-if [[ "$OSTYPE" == "linux-gnu" ]]; then
-    # setting the rpath so that libOpenMMPME.so finds the right libfftw3
-    CMAKE_FLAGS+=" -DCMAKE_INSTALL_RPATH=.."
-    CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
-    CMAKE_FLAGS+=" -DOPENCL_LIBRARY=/opt/AMDAPP/lib/x86_64/libOpenCL.so" # TEST
-
-elif [[ "$OSTYPE" == "darwin"* ]]; then
-    export MACOSX_DEPLOYMENT_TARGET="10.7"
-    CMAKE_FLAGS+=" -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++"
-fi
-
-# Set location for FFTW3 on both linux and mac
-CMAKE_FLAGS+=" -DFFTW_INCLUDES=$PREFIX/include"
-if [[ "$OSTYPE" == "linux-gnu" ]]; then
-    CMAKE_FLAGS+=" -DFFTW_LIBRARY=$PREFIX/lib/libfftw3f.so"
-    CMAKE_FLAGS+=" -DFFTW_THREADS_LIBRARY=$PREFIX/lib/libfftw3f_threads.so"
-elif [[ "$OSTYPE" == "darwin"* ]]; then
-    CMAKE_FLAGS+=" -DFFTW_LIBRARY=$PREFIX/lib/libfftw3f.dylib"
-    CMAKE_FLAGS+=" -DFFTW_THREADS_LIBRARY=$PREFIX/lib/libfftw3f_threads.dylib"
-fi
-
-# Copy source to current directory.
-cp -r $RECIPE_DIR/../.. .
-
-# Build in subdirectory.
-mkdir build
-cd build
-cmake .. $CMAKE_FLAGS
-make -j4
-make install
-
-# Run C tests.
-# Exclude OpenCL tests because @peastman suspects mesa on travis implementation is broken.
-# @jchodera and @pgrinaway suspect travis is working, but AMD OpenCL tests are actually failing due to a bug.
-#ctest -j2 -V -E "[A-Za-z]+OpenCL[A-Za-z]+"
-
-# Install Python wrappers.
-export OPENMM_INCLUDE_PATH=$PREFIX/include
-export OPENMM_LIB_PATH=$PREFIX/lib
-cd python
-$PYTHON setup.py install
-cd ..
-
-# Remove one random file
-#rm $PREFIX/bin/TestReferenceHarmonicBondForce
-
-# Copy all tests to bin directory so they will be distributed with install package.
-cp `find . -name "Test*" -type f -maxdepth 1` $PREFIX/bin
-

devtools/conda-recipe/meta.yaml

-package:
-  name: openmm
-  version: !!str dev
-
-requirements:
-  build:
-    - cmake
-    - python
-    - fftw3f
-    - swig
-
-  run:
-    - python
-    - fftw3f
-    - numpy
-
-about:
-  home: https://simtk.org/home/openmm
-  license: GPL

devtools/conda-recipe/plugin-dir.patch

-diff --git wrappers/python/simtk/openmm/__init__.py wrappers/python/simtk/openmm/__init__.py
-index 7e47b11..0ef290a 100644
---- wrappers/python/simtk/openmm/__init__.py
-+++ wrappers/python/simtk/openmm/__init__.py
-@@ -13,6 +13,10 @@ import os, os.path
- from simtk.openmm.openmm import *
- from simtk.openmm.vec3 import Vec3
- from simtk.openmm import version
--if os.getenv('OPENMM_PLUGIN_DIR') is None and os.path.isdir(version.openmm_library_path):
-+_plugin_dir = os.path.abspath(os.path.join(os.path.dirname(os.path.abspath(__file__)), '..', '..', '..', '..', 'plugins'))
-+if os.path.isdir(_plugin_dir):
-+    pluginLoadedLibNames = Platform.loadPluginsFromDirectory(_plugin_dir)
-+    del _plugin_dir
-+elif os.getenv('OPENMM_PLUGIN_DIR') is None and os.path.isdir(version.openmm_library_path):
-     pluginLoadedLibNames = Platform.loadPluginsFromDirectory(os.path.join(version.openmm_library_path, 'plugins'))
- else:
-     pluginLoadedLibNames = Platform.loadPluginsFromDirectory(Platform.getDefaultPluginsDirectory())
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