Installation

Downloading Code

The latest code can be obtained through Github (private at present),

git clone https://github.com/QuantumElephant/chemtools.git chemtools

Dependencies

The following dependencies will be necessary for ChemTools to build properly,

See Documentation Dependencies for the dependencies required for building the documentations.

Python Dependencies

To install the first seven dependencies (Python related dependencies):

  • Ubuntu Linux 16.04

    sudo apt-get install python-dev python-pip python-numpy python-scipy python-sympy \
                 python-matplotlib python-nose
    
  • Ubuntu Linux 15.04 & 14.04

    sudo apt-get install python-dev python-pip python-numpy python-scipy python-sympy \
                 python-matplotlib python-nose
    pip install --user --upgrade numpy scipy sympy matplotlib nose
    
  • Mac OS (using MacPorts)

    sudo port install python27; sudo port select --set python python27
    sudo port install py27-nose; sudo port select --set nosetests nosetests27
    sudo port install py27-numpy py27-scipy py27-sympy py27-matplotlib
    sudo port install py27-pip; sudo port select --set pip pip27
    

HORTON

To install HORTON, Linux users can follow the instructions from Download and Install of HORTON’s documentation. Mac OS users can install HORTON with MacPorts directly:

sudo port install horton

Git LFS

Git Large File Storage (LFS) is used to store files that are not part of the ChemTools code, but are used in some ways, such as generating the examples in the documentation. These files need to be downloaded separately, for example, if you would like to run the example scripts, go through tutorials (using exactly the same files used) or make Chemtools HTML with sphinx.

To install Git LFS,

  • Mac OS

    You can install LFS with MacPorts

    sudo port install git-lfs
    

    Or Homebrew

    brew install git-lfs
    
  • Linux OS

    cd your_download_directory
    wget https://github.com/git-lfs/git-lfs/releases/download/v2.0.1/git-lfs-linux-amd64-2.0.1.tar.gz
    tar -zxvf git-lfs-linux-amd64-2.0.1.tar.gz
    cd git-lfs-2.0.1
    ./install.sh
    

To download the examples files,

git lfs pull

To get a list of all the files tracked with Git LFS,

git lfs ls-files

Installation

To install ChemTools run:

./setup.py install --user

Testing

To ensure that all the parts of ChemTools working properly, nosetests can be used to run ChemTool’s automatic tests:

nosetests -v chemtools

At this stage, some UserWarning messages are printed in between tests which is expected. However, no test should fail.