mirror of https://github.com/phonopy/phono3py.git
Document update for v1.11.3
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@ -49,9 +49,9 @@ copyright = u'2015, Atsushi Togo'
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# built documents.
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#
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# The short X.Y version.
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version = '1.11.1'
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version = '1.11.3'
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# The full version, including alpha/beta/rc tags.
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release = '1.11.1'
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release = '1.11.3'
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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@ -0,0 +1,18 @@
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.. _examples_link:
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Examples
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=========
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.. contents::
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:depth: 2
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:local:
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Example files are stored in the ``example`` directory of distributed
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source package that can be downloaded at
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https://pypi.python.org/pypi/phono3py .
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Examples of silicon with VASP and Pwscf as calculators are given in
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the ``example`` directory. An example using phono3py API is found in
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the ``example/Si/Si.py`` but the API document has not yet written.
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@ -15,10 +15,6 @@ The theoretical background is summarized in the paper found at
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http://dx.doi.org/10.1103/PhysRevB.91.094306 or the draft in arxiv at
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http://arxiv.org/abs/1501.00691 .
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Examples are found in ``example-phono3py`` directory. Phono3py API
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example ``Si.py`` is found in ``example-phono3py/Si`` directory, but
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the API document has not yet written.
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:ref:`Interfaces to calculators <calculator_interfaces>` for VASP and
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pwscf are built-in.
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@ -30,6 +26,7 @@ Documentation
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:maxdepth: 1
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install
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examples
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interfaces
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vasp
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pwscf
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@ -6,30 +6,29 @@ Installation
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System requirement
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-------------------
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The following python libraries are required.
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**From version 1.11.3, phono3py depends on phonopy (>1.11.2).** So the
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installation of phonopy before the installation of phono3py is
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required. See how to install phonopy at
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https://atztogo.github.io/phonopy/install.html .
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::
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For phono3py, OpenMP library is necessary for the multithreding
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support. In the case of the GNU OpenMP library, the library name may
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be ``libgomp1``. In additon, LAPACK and LAPACKE are also needed. These
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packages are probably installed using the package manager for each
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OS. In the case of ubuntu linux, it would be like::
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python-dev python-numpy python-yaml python-h5py python-matplotlib
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``python-matplotlib`` is optional, but it is strongly recommended to
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install it. The OpenMP library is necessary for multithreding
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support. The GNU OpenMP library is ``libgomp1``. In the case of
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ubuntu linux, these are installed using the package manager::
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% sudo apt-get install python-dev python-numpy python-matplotlib \
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python-yaml python-h5py libgomp1 liblapacke-dev
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% sudo apt-get install libgomp1 liblapack-dev liblapacke-dev
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In the versions of Ubuntu-12.10 or later, LAPACKE
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(http://www.netlib.org/lapack/lapacke.html) can be installed from the
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package manager (``liblapacke`` and ``liblapacke-dev``). In the recent
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MacPorts, the ``lapack`` package may contains LAPACKE. But in the
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older versions of Ubuntu or in the other environments, you
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may have to compile LAPACKE by yourself. The compilation procedure is
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found at the LAPACKE web site. After creating the LAPACKE library,
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``liblapacke.a`` (or the dynamic link library), ``setup3.py`` must be
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properly modified to link it. As an example, the procedure of
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compiling LAPACKE is shown below.
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MacPorts, the ``lapack`` or ``OpenBLAS`` package probably contains
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LAPACKE. But in the older versions of Ubuntu or in the other
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environments, you may have to compile LAPACKE by yourself. The
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compilation procedure is found at the LAPACKE web site. After creating
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the LAPACKE library, ``liblapacke.a`` (or the dynamic link library),
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``setup3.py`` must be properly modified to link it. As an example, the
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procedure of compiling LAPACKE is shown below.
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::
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@ -51,15 +50,30 @@ but for the other compilers, you may have to change them. If you need
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to compile without the OpenMP support, you can remove these options in
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``setup3.py``.
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Installation procedure
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Install using pip/conda
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------------------------
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Download the latest version from
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http://sourceforge.net/projects/phonopy/files/phono3py/ and extract it
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somewhere. The version number here is not related to the version
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number of harmonic (usual) phonopy. The harmonic phonopy included in
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this package is a development version and can be different from that
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distributed at sourceforge.net.
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Occasionally PyPI and conda packages are prepared at phonopy and
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phono3py releases. Using these packages, the phonopy and phono3py
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installations are expected to be easily done. For more detail, see
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https://atztogo.github.io/phonopy/install.html .
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Building using setup.py
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------------------------
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If package installation is not possible or you want to compile with
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special compiler or special options, phono3py is built using
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setup.py. In this case, manual modification of ``setup.py`` may be
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needed.
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Download the latest source packages at
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https://pypi.python.org/pypi/phono3py
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and extract it somewhere. The version number here is not related to
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the version number of harmonic (usual) phonopy. The harmonic phonopy
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included in this package is a development version and can be different
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from that distributed at sourceforge.net.
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In the directory, open ``setup3.py`` and set the location of
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lapacke. If you installed lapacke from the package manager, you can
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@ -84,11 +98,11 @@ already a user of phonopy, ``PYTHONPATH`` for the original phonopy
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version has to be removed. The ``PYTHONPATH`` setting depends on
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shells that you use. For example in bash or zsh::
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export PYTHONPATH=~/phonopy-1.11.1/lib/python
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export PYTHONPATH=~/phonopy-1.11.3/lib/python
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or::
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export PYTHONPATH=$PYTHONPATH:~/phonopy-1.11.1/lib/python
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export PYTHONPATH=$PYTHONPATH:~/phonopy-1.11.3/lib/python
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Phono3py command is installed under ``bin`` directory. The location of
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``bin`` directory is depending on ``--user`` or ``--home`` scheme when
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