diff --git a/.travis.yml b/.travis.yml index 5c19457..600e2cd 100644 --- a/.travis.yml +++ b/.travis.yml @@ -25,9 +25,10 @@ cache: directories: - $HOME/download - $HOME/miniconda + - $HOME/chimera before_cache: -- if ! [[ $TRAVIS_TAG ]]; then rm -rf $HOME/miniconda/conda-bld; fi +- if [[ ! $TRAVIS_TAG ]]; then rm -rf $HOME/miniconda/conda-bld; fi - rm -rf $HOME/pychimera $HOME/miniconda/locks $HOME/miniconda/pkgs $HOME/miniconda/var $HOME/miniconda/conda-meta/history - conda remove --force gaudi - rm $HOME/.nwchemrc || true @@ -54,8 +55,8 @@ before_install: bash $HOME/download/miniconda.sh -b -p $HOME/miniconda; fi # Configure conda and get a few essentials -- source $HOME/miniconda/bin/activate -- hash -r +- source $HOME/miniconda/etc/profile.d/conda.sh +- conda activate - conda config --set always_yes yes - conda config --remove-key channels || true - conda config --add channels conda-forge @@ -69,13 +70,22 @@ before_install: # Show conda info for debugging - conda info -a # Get Chimera -- git clone https://github.com/insilichem/pychimera.git $HOME/pychimera; - if [ "${TRAVIS_OS_NAME}" = "linux" ]; then - if [[ ! -e $HOME/miniconda/bin/chimera ]]; then - conda build -q $HOME/pychimera/conda-recipes/ucsf-chimera-headless; - conda install -y -c $HOME/miniconda/conda-bld ucsf-chimera-headless; - ln -s $HOME/miniconda/bin/chimera-headless $HOME/miniconda/bin/chimera || true; + if [[ ! -e $HOME/chimera/bin/chimera ]]; then + _file="chimera-1.12-linux_x86_64.bin"; + _filepath="linux_x86_64/${_file}"; + _downloader="https://www.rbvi.ucsf.edu/chimera/cgi-bin/secure/chimera-get.py"; + _download=`curl -s -F file="${_filepath}" -F choice=Accept "${_downloader}" | grep href | sed -E 's/.*href="(.*)">/\1/'`; + curl "https://www.rbvi.ucsf.edu""${_download}" -o "${_file}"; + chmod +x "${_file}"; + mkdir -p "$HOME/chimera"; + echo "$HOME/chimera" | "./${_file}"; + ln -s $HOME/chimera/bin/chimera $HOME/miniconda/bin/chimera || true; + rm -rf $HOME/chimera/lib/python2.7/site-packages/{AutoDockTools,MolKit,PyBabel,mglutil,mmLib,mslib}; + rm -rf $HOME/chimera/lib/python2.7/site-packages/setuptools*; + pip install -U setuptools numpy=1.11 -t $HOME/chimera/lib/python2.7/site-packages; fi; + export CHIMERADIR="$HOME/chimera"; else if [[ ! -e $HOME/chimera/Chimera.app/Contents/Resources/bin/chimera ]]; then set +x; @@ -92,8 +102,9 @@ before_install: curl "https://www.rbvi.ucsf.edu""${_download}" -o "${_file}"; hdiutil convert "${_file}" -format UDRW -o chimerarw; hdiutil attach -mountpoint "$HOME/chimera" chimerarw.dmg; + rm -rf $HOME/chimera/Chimera.app/Contents/Resources/lib/python2.7/site-packages/{AutoDockTools,MolKit,PyBabel,mglutil,mmLib,mslib}; rm -rf $HOME/chimera/Chimera.app/Contents/Resources/lib/python2.7/site-packages/setuptools*; - pip install -U setuptools -t $HOME/chimera/Chimera.app/Contents/Resources/lib/python2.7/site-packages; + pip install -U setuptools numpy=1.11 -t $HOME/chimera/Chimera.app/Contents/Resources/lib/python2.7/site-packages; fi; export CHIMERADIR="$HOME/chimera/Chimera.app/Contents/Resources"; fi diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index a09a7fc..a6f6aa1 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -8,7 +8,11 @@ about: summary: Genetic Algorithms with Unrestricted Descriptors for Intuitive Molecular Modeling source: +{% if environ.get('TRAVIS') %} + git_url: ../ +{% else %} git_url: https://github.com/insilichem/gaudi.git +{% endif %} git_tag: {{ environ.get('GIT_DESCRIBE_TAG', '') }} requirements: @@ -31,7 +35,8 @@ requirements: - imp - autodock-vina - autodocktools-prepare - - nwchem + - nwchem # [linux] + test: imports: - gaudi diff --git a/tests/test_objectives_nwchem.py b/tests/test_objectives_nwchem.py index 0273fd3..1144c87 100644 --- a/tests/test_objectives_nwchem.py +++ b/tests/test_objectives_nwchem.py @@ -25,10 +25,12 @@ import sys import pytest from conftest import datapath, expressed -from gaudi.objectives.nwchem import NWChem from gaudi.genes.molecule import Molecule +from gaudi.objectives.nwchem import NWChem +@pytest.mark.skipif(sys.platform != 'linux2', + reason='NWChem conda package only available in Linux') @pytest.mark.parametrize("ligand, energy", [ ('butane.pdb', -156.87859414774), ])