See our paper (coming soon).

1. First make sure conda is installed:

• Mac instruction:

curl https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -O
bash Miniconda3-latest-MacOSX-x86_64.sh -b -p $HOME/local/opt/miniconda
echo PATH="\$HOME/local/opt/miniconda/bin:\$PATH" >> ~/.bash_profile

• Linux instruction:

wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh
bash miniconda.sh -b -p $HOME/local/opt/miniconda
echo PATH="\$HOME/local/opt/miniconda/bin:\$PATH" >> ~/.bashrc

• Windows instruction:

You are on your own. GOOD LUCK!

2. Then create a conda virtual environment

conda create -n sscf python=3.5 pytest pytest-cov pyyaml psi4 numpy lawrap gnu cmake scipy numexpr mkl-include gcc-5-mp -c intel -c psi4/label/dev -c psi4
pip install codecov

The above command (first line) creates a conda virtual environment with name sscf (for sigma-SCF), and installs necessary packages. At this point, if you type

source activate sscf

to activate the sigma-SCF virtual environment, by

echo ${CONDA_PREFIX}

you can see something like

/Users/[user_name]/local/opt/miniconda/envs/sscf      # on a Mac

or

/home/[user_name]/local/opt/miniconda/envs/sscf       # on a Linux computer

3. Then clone this repository

git clone http://github.com/hongzhouye/sigma-SCF.git

4. In directory sigma-SCF

source activate sscf          # activate virtual environment for sigma-SCF
pip install -e .
cd jk; cmake .; make; cd ..
cd xform; cmake .; make; cd ..

5. Open a python interpreter, say ipython, and type

>>> import SuperCoolFast as scf

you should see no error messages.

There are some built-in tests in directory sigma-SCF/tests. You can run from directory sigma-SCF by

py.test -v

Hi! This is Hongzhou from MIT. I am doing method development in electronic structure theory. Specifically we are developing methods for molecular systems w/ strong correlation.

I often code in C++. But I've been coding in python more and more since very recently.

Hi! I'm Nadav Geva from MIT. I work on non-local functionals, energy transferbetween QD and OSC, and other accronyms.

I ususlly program with a mix of python and C++.

Hi this is Courtney. I'm still very new to coding. I have a little experience with python. Still getting used to Bash and GitHub. Through this project, I'm hoping to learn a lot.

Hello! My name is Shannon Houck, and I'm from Virginia Tech. I work with methods development, specifically focusing on embedding theory. My primary language is Python, but I like C++ a lot, too!