diff --git a/README.md b/README.md index 64bed22b..8a58d66e 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,13 @@ This program allows to perform DFT+DMFT one-shot and charge self-consistent (CSC) calculations from h5 archives or VASP/Quantum Espresso input files for multiband systems using the [TRIQS](https://triqs.github.io/triqs/latest/) software library, and the DFT code interface [TRIQS/DFTTools](https://triqs.github.io/dft_tools/latest/). solid_dmft takes advantage of various impurity solvers available in [TRIQS](https://triqs.github.io/triqs/unstable/applications.html#impurity-solvers). Postprocessing scripts are available to perform analytic continuation and calculate spectral functions. -To learn how to use solid_dmft, take a look at the [online documentation](https://triqs.github.io/solid_dmft/). +### Documentation & tutorials + +To learn how to use solid_dmft, take a look at the [online documentation](https://triqs.github.io/solid_dmft/). There you can find: +* [input / output documentation](https://triqs.github.io/solid_dmft/documentation.html#input-output) +* [reference manual of functions](https://triqs.github.io/solid_dmft/documentation.html#module-reference-manual) +* [code structure](https://triqs.github.io/solid_dmft/documentation.html#code-structure) +* [tutorials](https://triqs.github.io/solid_dmft/tutorials.html) ### Installation @@ -21,7 +27,7 @@ However, please make sure that you have a valid TRIQS and TRIQS/DFTTools install A more thorough installation can be performed manually via `cmake`, which will also check if you have a working and matching TRIQS installation. -Please check our [online documentation](https://triqs.github.io/solid_dmft/install.html) for more detailed installation instructions. +Please check the [installation page](https://triqs.github.io/solid_dmft/install.html) on the online documentation for more detailed instructions. --- diff --git a/doc/install.rst b/doc/install.rst index 53921e52..ef7acb9a 100644 --- a/doc/install.rst +++ b/doc/install.rst @@ -31,33 +31,32 @@ However, please make sure that you have a valid TRIQS and TRIQS/DFTTools install Manual installation via CMake ----------------------------- -#. clone the ``flatironinstitute/solid_dmft`` repository from GitHub:: +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 - $ git clone https://github.com/flatironinstitute/solid_dmft solid_dmft.src + # 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: + # 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 - $ 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 -#. Create and move to a new directory where you will compile the code:: + # In the build directory call cmake, including any additional custom CMake options, see below + cmake ../solid_dmft.src - $ mkdir solid_dmft.build && cd solid_dmft.build + # Compile the code, run the tests, and install the application + make test + make install -#. Ensure that your shell contains the TRIQS environment variables by sourcing the ``triqsvars.sh`` file from your TRIQS installation:: +This installs solid_dmft into your TRIQS installation folder. - $ source path_to_triqs/share/triqs/triqsvars.sh - -#. 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 - - -to build ``solid_dmft`` with documentation you should run:: +To build ``solid_dmft`` with documentation you should run:: $ cmake path/to/solid_dmft.src -DBuild_Documentation=ON $ make @@ -66,6 +65,14 @@ to build ``solid_dmft`` with documentation you should run:: 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 ---------------------