mirror of
https://github.com/triqs/dft_tools
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155 lines
6.7 KiB
ReStructuredText
155 lines
6.7 KiB
ReStructuredText
.. highlight:: bash
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.. _install:
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Packaged Versions of DFTTools
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=============================
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.. _ubuntu_debian:
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Ubuntu Debian packages
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----------------------
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We provide a Debian package for the Ubuntu LTS Versions 18.04 (bionic) and 20.04 (focal), which can be installed by following the steps outlined :ref:`here <triqslibs:ubuntu_debian>`, and the subsequent command::
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sudo apt-get install -y triqs_dft_tools
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.. _anaconda:
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Anaconda (experimental)
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-----------------------
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We provide Linux and OSX packages for the `Anaconda <https://www.anaconda.com/>`_ distribution. The packages are provided through the `conda-forge <https://conda-forge.org/>`_ repositories. After `installing conda <https://docs.conda.io/en/latest/miniconda.html>`_ you can install DFTTools with::
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conda install -c conda-forge triqs_dft_tools
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See also `github.com/conda-forge/triqs_dft_tools-feedstock <https://github.com/conda-forge/triqs_dft_tools-feedstock/>`_.
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.. _docker:
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Docker
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------
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A Docker image including the latest version of DFTTools is available `here <https://hub.docker.com/r/flatironinstitute/triqs>`_. For more information, please see the page on :ref:`TRIQS Docker <triqslibs:triqs_docker>`.
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Compiling DFTTools from source
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==============================
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Prerequisites
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-------------
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#. The :ref:`TRIQS <triqslibs:welcome>` library, see :ref:`TRIQS installation instruction <triqslibs:triqs_install>`.
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In the following, we assume that TRIQS is installed in the directory ``path_to_triqs``.
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#. Likely, you will also need at least one impurity solver, e.g. the `CTHYB solver <https://triqs.github.io/cthyb/latest/>`_.
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Installation steps
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------------------
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#. Download the source code of the latest stable version by cloning the ``TRIQS/dft_tools`` repository from GitHub::
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$ git clone https://github.com/TRIQS/dft_tools dft_tools.src
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#. Create and move to a new directory where you will compile the code::
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$ mkdir dft_tools.build && cd dft_tools.build
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#. Ensure that your shell contains the TRIQS environment variables by sourcing the ``triqsvars.sh`` file from your TRIQS installation::
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$ source path_to_triqs/share/triqsvarsh.sh
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#. In the build directory call cmake, including any additional custom CMake options, see below::
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$ cmake ../dft_tools.src
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#. Compile the code, run the tests and install the application::
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$ make
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$ make test
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$ make install
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Installation steps for the use with WIEN2K version 14.2 and older
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-----------------------------------------------------------------
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.. warning::
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The following steps are only necessary if you use a Wien2k version
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14.2 and older. For newer versions (15.1 onwards), these things have
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been included already in the Wien2k package. There are no
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:program:`run_triqs` and :program:`runsp_triqs` scripts any more,
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since their functionality has been included in the Wien2k
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run scripts.
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You need to take this last step manually since the Wien2k installation is not standard on all machines.
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After the above installation several files will be installed into::
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path_to_TRIQS_install_directory/share/triqs/Wien2k_SRC_files/SRC_templates
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These files are:
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* :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for
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the complex->cubic transformation of the local angular basis
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* :file:`case.indmftpr` is a template for the input file needed by the
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:program:`dmftproj` program. This program constructs a set of localized
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orbitals representing correlated states.
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These files then have to be copied manually to
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:file:`path_to_Wien2k/SRC_templates`, where :file:`path_to_Wien2k` is the path
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to the Wien2K main directory.
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When building the Wien2k extension module, the :program:`dmftproj` is
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compiled and installed it into :file:`path_to_triqs/bin`.
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In addition, :file:`path_to_Wien2k/SRC_templates` also contains
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:program:`run_triqs` and :program:`runsp_triqs` scripts for running Wien2k+DMFT
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fully self-consistent calculations. These files should be copied to
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:file:`path_to_Wien2k`, and set as executables by running::
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$ chmod +x run*_triqs
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You will also need to insert manually a correct call of :file:`python` into
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these scripts using an appropriate for your system MPI wrapper (mpirun,
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mpprun, etc.), if needed.
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Finally, you will have to change the calls to :program:`python_with_DMFT` to
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your :program:`python` installation in the Wien2k :file:`path_to_Wien2k/run*` files.
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Version compatibility
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---------------------
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Keep in mind that the version of ``dft_tools`` must be compatible with your TRIQS library version,
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see :ref:`TRIQS website <triqslibs:versions>`.
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In particular the Major and Minor Version numbers have to be the same.
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To use a particular version, go into the directory with the sources, and look at all available versions::
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$ cd dft_tools.src && git tag
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Checkout the version of the code that you want::
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$ git checkout 2.1.0
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and follow steps 2 to 4 above to compile the code.
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Custom CMake options
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--------------------
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The compilation of ``dft_tools`` can be configured using CMake-options::
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cmake ../dft_tools.src -DOPTION1=value1 -DOPTION2=value2 ...
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+-----------------------------------------------------------------+-----------------------------------------------+
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| Options | Syntax |
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+=================================================================+===============================================+
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| Specify an installation path other than path_to_triqs | -DCMAKE_INSTALL_PREFIX=path_to_dft_tools |
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+-----------------------------------------------------------------+-----------------------------------------------+
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| Build in Debugging Mode | -DCMAKE_BUILD_TYPE=Debug |
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+-----------------------------------------------------------------+-----------------------------------------------+
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| Disable testing (not recommended) | -DBuild_Tests=OFF |
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+-----------------------------------------------------------------+-----------------------------------------------+
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| Build the documentation | -DBuild_Documentation=ON |
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+-----------------------------------------------------------------+-----------------------------------------------+
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| Check test coverage when testing | -DTEST_COVERAGE=ON |
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| (run ``make coverage`` to show the results; requires the | |
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| python ``coverage`` package) | |
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+-----------------------------------------------------------------+-----------------------------------------------+
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