Installing qcip_tools

Normal install

To just use qcip_tools in your Python projects, simply use pip:

pip3 install --user git+https://github.com/pierre-24/qcip_tools.git@vXX

Change @vXX at the end of the line to fetch a given version (listed in the README).

Note that --user allow you to install the package without being superuser (see here). You will probably need to add $HOME/.local/bin to $PATH for this to work:

echo 'PATH=$HOME/.local/bin:$PATH' >> ~/.bashrc

On the other hand, you can install it in a virtualenv (see below).

(optional) Patching Dalton

Warning

Not checked with recent (> 2018) version of Dalton.

You can download a patch here: dalton.patch to outputs responses functions in a better place (DALTON.PROP in the archive), with more digits. This is generally not important, except if you are looking for accuracy (for numerical differentiation, for example).

To apply this patch you need to recompile Dalton (so you need git, a fortran compiler, and eventual BLAS/LAPACK/MKL). The following commands allow you to get the sources, and check if everything is ok:

git clone --recursive https://gitlab.com/dalton/dalton.git
cd dalton/
git checkout -b special_version origin/release/2016
# use "origin/master" if you want the latest (maybe buggy) version
git apply --check /path/to/dalton.patch

If it is the case (no error in the output of the previous command), you can apply it and compile a new version of Dalton:

git am --signoff < /path/to/dalton.patch
#  You may get "trailing whitespace" error, but it's ok
./setup --prefix=/path/to/destination # [--int64]
cd build
make
make install

Installation for contributors

To contribute to the project,

  • Fork it.

  • Clone your fork: git clone git@github.com:<USERNAME>/qcip_tools.git.

  • Go in it: cd qcip_tools

  • Install pip-tools: pip3 install pip-tools

  • Install virtualenv python3 -m venv venv; source venv/bin/activate

  • Install dependencies: make install-dev.

  • Add upstream: git remote add upstream https://github.com/pierre-24/qcip_tools.git

  • Don’t forget to create a separate branch to implement your changes: git checkout -b my_branch upstream/dev.

See the contribution part.

You can launch the tests series with make test