Installation

Prerequisites

  1. The TRIQS library, see TRIQS installation instruction. In the following, we assume that TRIQS, triqs/dft_tools, and at least one of the impurity solvers available in TRIQS, e.g. cthyb, HubbardI, ctseg, FTPS, or ctint is installed in the directory path_to_triqs.

  2. Make sure to install besides the triqs requirements also the python packages:

    $ pip3 install --user scipy argparse pytest

  3. To build the documentation the following extra python packages are needed:

    $ pip3 install --user sphinx sphinx-autobuild pandoc nbsphinx linkify-it-py sphinx_rtd_theme myst-parser

Installation via pip

You can install the latest solid_dmft release simply via pip (PyPi): ` pip install solid_dmft ` However, please make sure that you have a valid TRIQS and TRIQS/DFTTools installation matching the version of solid_dmft. Furthermore, you need at least one of the supported DMFT impurity solvers installed to use solid_dmft.

Manual installation via CMake

We provide hereafter the build instructions in the form of a documented bash script. Please change the variable INSTALL_PREFIX to point to your TRIQS installation directory:

INSTALL_PREFIX=/path/to/triqs
# source the triqsvars.sh file from your TRIQS installation to load the TRIQS environment
source $(INSTALL_PREFIX)/share/triqs/triqsvars.sh

# clone the flatironinstitute/solid_dmft repository from GitHub
git clone https://github.com/flatironinstitute/solid_dmft solid_dmft.src

# checkout the branch of solid_dmft matching your triqs version.
# For example if you use the 3.1.x branch of triqs, dfttools. and cthyb
git checkout 3.1.x

# Create and move to a new directory where you will compile the code
mkdir solid_dmft.build && cd solid_dmft.build

# In the build directory call cmake, including any additional custom CMake options, see below
cmake ../solid_dmft.src

# Compile the code, run the tests, and install the application
make test
make install

This installs solid_dmft into your TRIQS installation folder.

To build solid_dmft with documentation you should run:

$ cmake path/to/solid_dmft.src -DBuild_Documentation=ON
$ make
$ sphinx-autobuild path/to/solid_dmft.src/doc ./doc/html -c ./doc/

The last line will automatically search for changes in your src dir, rebuild the documentation, and serve it locally as under 127.0.0.1:8000.

Docker files & images

We provide docker files to build solid_dmft inside a docker container with all dependencies and instructions on how to integrate the connected DFT codes as well. Additionally, we host a most recent unstable version of the docker image used for the github CI on dockerhub. To use this version, which includes the cthyb solver, the hubbardI solver, dfttools, and the maxent package, pull the following image:

$ docker pull materialstheory/solid_dmft_ci

Version compatibility

Keep in mind that the version of solid_dmft must be compatible with your TRIQS library version, see TRIQS website. In particular the Major Version numbers have to be the same. To use a particular version, go into the directory with the sources, and look at all available branches:

$ cd solid_dmft.src && git branch -vv

Checkout the version of the code that you want:

$ git checkout 3.1.x

and follow steps 3 to 6 above to compile the code.

Custom CMake options

The compilation of solid_dmft can be configured using CMake-options:

cmake ../solid_dmft.src -DOPTION1=value1 -DOPTION2=value2 ...

Options

Syntax

Specify an installation path other than path_to_triqs

-DCMAKE_INSTALL_PREFIX=path_to_solid_dmft

Build in Debugging Mode

-DCMAKE_BUILD_TYPE=Debug

Disable testing (not recommended)

-DBuild_Tests=OFF

Build the documentation

-DBuild_Documentation=ON