Add conda recipe

.travis.yml

@@ -44,6 +44,26 @@ install:
  # Update to conda-forge versions of packages
  - conda update --yes --all
 
+ # Install Work Queue
+ # - conda install swig
+ # - cctools_src="cctools-4.3.2-source"
+ # - cctools_pfx="$HOME/opt/cctools/4.3.2"
+ # - wget http://www3.nd.edu/~ccl/software/files/$cctools_src.tar.gz
+ # - tar xzf $cctools_src.tar.gz
+ # - cd $cctools_src
+ # - sed -i s/"config_perl_path=auto"/"config_perl_path=no"/g configure
+ # - sed -i s/"config_globus_path=auto"/"config_globus_path=no"/g configure
+ # - pypath=$(dirname $(dirname $(which python)))
+ # - echo $pypath; ls $pypath
+ # - swgpath=$(dirname $(dirname $(which swig)))
+ # - ./configure --prefix $cctools_pfx --with-python-path $pypath --with-swig-path $swgpath
+ # - make -j 2 &> make.log
+ # - make install &> install.log
+ # - cd work_queue
+ # - make install
+ # - cd ../..
+ # - cp -r $cctools_pfx/
+
  # Omnia packages
  - conda install -c omnia pymbar openmm
 
@@ -86,6 +106,7 @@ install:
  # - pip install pytest-cov
  # - conda list
 
+
  # Extract data archives
  - cd studies/001_water_tutorial
  - tar xvjf targets.tar.bz2

devtools/conda-recipe/build.sh

@@ -0,0 +1 @@
+$PYTHON setup.py install --single-version-externally-managed --record=record.txt

devtools/conda-recipe/meta.yaml

@@ -0,0 +1,51 @@
+package:
+ name: forcebalance-dev
+ version: !!str 1.5.0
+
+source:
+ path: ../..
+
+build:
+ preserve_egg_dir: True
+ number: 0
+ skip: True # [py2k]
+
+requirements:
+ build:
+ - python
+ - numpy
+ - scipy
+ - setuptools
+ - pymbar
+ - future
+ - networkx
+ - lxml
+ - gcc
+ #- gcc 4.8.2 # [linux]
+ #- gcc 4.8.2 # [osx]
+
+ run:
+ - python
+ - numpy
+ - scipy
+ - setuptools
+ - pymbar
+ - future
+ - networkx
+ - lxml
+
+# Testing will be done on Travis as well
+# as manually before each release.
+#test:
+# requires:
+# imports:
+# - forcebalance
+# source_files:
+# - test
+# commands:
+# - pwd; python test
+
+about:
+ home: https://github.com/leeping/forcebalance
+ license: BSD 3-Clause License
+ summary: Systematic force field optimization