Auto-Env Mockup/NGLview

git clone https://github.com/arose/nglview

cd nglview

if [ -f "environment.yml" ]; then
  # remove any python entry—it just causes issues
  sed -i '/ python/d' environment.yml 
  source activate base
  conda-env 
elif [ -f requirements.txt ]; then
  pip install -r requirements.txt
elif [ -f setup.py ]; then
  reqs=$(paste -s -d ' ' setup.py | \
    sed "s/.*install_requires.:[[:space:]]*\[//; s/].*//; s/['\",]//g")
  opts=$(paste -s -d ' ' setup.py | \
    sed "s/.*extras_require.:[[:space:]]*{//; s/}.*//; s/],/]\n/g" | \
    sed "s/^.*://; s/[]['\"]//g; s/,/ /g" | paste -s -d ' ')
  pip install ${reqs}
fi

primary="nglview"
reqs="ipywidgets>=7 numpy"
opts="simpletraj mdtraj pytraj MDAnalysis parmed rdkit ase htmd"

set +u

echo "Discovering conda packages..."

for pkg in $reqs; do
  if conda search "$pkg" &> /dev/null; then 
  reqs_con="$reqs_con $pkg"
  else reqs_pip="$reqs_pip $pkg"; fi
done

for pkg in $opts; do
  if conda search "$pkg" &> /dev/null; then 
  opts_con="$opts_con $pkg"
  else opts_pip="$opts_pip $pkg"; fi
done

# This makes things work.  ¯\_(ツ)_/¯
con_inst="$reqs_con"; pip_inst="$reqs_pip"

if [ -n "$con_inst" ]; then
  echo "Installing required conda packages..."
  conda install -q $con_inst
fi

if [ -n "$opts_con" ]; then 
  echo "Attempting install of optional conda packages..."
  for pkg in $opts_con; do
    if conda install -q "$pkg"; then echo -e "\t$pkg succeeded."
    else echo -e "\t$pkg failed."; fi
  done
fi

if [ -n "$pip_inst" ]; then 
  echo "Installing required pip packages..."
  pip -q install $pip_inst
fi

if [ -n "$opts_pip" ]; then 
  echo "Attempting install of optional pip packages..."
  for pkg in $opts_pip; do
    if pip -q install "$pkg"; then echo -e "\t$pkg succeeded."
    else echo -e "\t$pkg failed."; fi
  done
fi

if [ -n "$primary" ]; then
  echo "Installing primary package $primary..."
  pip install $primary
fi

echo "done."