From 1310fecdd2f59885d495d0221d4a2c1ec37f62b0 Mon Sep 17 00:00:00 2001
From: Lee-Ping Wang <leeping@ucdavis.edu>
Date: Mon, 29 Jan 2018 10:29:07 -0800
Subject: [PATCH] Add conda recipe

---
 .travis.yml                     | 21 ++++++++++++++
 devtools/conda-recipe/build.sh  |  1 +
 devtools/conda-recipe/meta.yaml | 51 +++++++++++++++++++++++++++++++++
 3 files changed, 73 insertions(+)
 create mode 100644 devtools/conda-recipe/build.sh
 create mode 100644 devtools/conda-recipe/meta.yaml

diff --git a/.travis.yml b/.travis.yml
index c135a25e2..8143fd60e 100644
--- a/.travis.yml
+++ b/.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
diff --git a/devtools/conda-recipe/build.sh b/devtools/conda-recipe/build.sh
new file mode 100644
index 000000000..a6609066d
--- /dev/null
+++ b/devtools/conda-recipe/build.sh
@@ -0,0 +1 @@
+$PYTHON setup.py install --single-version-externally-managed --record=record.txt
diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml
new file mode 100644
index 000000000..1bf17f718
--- /dev/null
+++ b/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