Document update for v1.11.3

This commit is contained in:
Atsushi Togo 2016-10-31 11:29:33 +09:00
parent 18fa1b1f4d
commit aadf8dabc4
4 changed files with 62 additions and 33 deletions

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@ -49,9 +49,9 @@ copyright = u'2015, Atsushi Togo'
# built documents.
#
# The short X.Y version.
version = '1.11.1'
version = '1.11.3'
# The full version, including alpha/beta/rc tags.
release = '1.11.1'
release = '1.11.3'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.

18
doc/examples.rst Normal file
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@ -0,0 +1,18 @@
.. _examples_link:
Examples
=========
.. contents::
:depth: 2
:local:
Example files are stored in the ``example`` directory of distributed
source package that can be downloaded at
https://pypi.python.org/pypi/phono3py .
Examples of silicon with VASP and Pwscf as calculators are given in
the ``example`` directory. An example using phono3py API is found in
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
http://dx.doi.org/10.1103/PhysRevB.91.094306 or the draft in arxiv at
http://arxiv.org/abs/1501.00691 .
Examples are found in ``example-phono3py`` directory. Phono3py API
example ``Si.py`` is found in ``example-phono3py/Si`` directory, but
the API document has not yet written.
:ref:`Interfaces to calculators <calculator_interfaces>` for VASP and
pwscf are built-in.
@ -30,6 +26,7 @@ Documentation
:maxdepth: 1
install
examples
interfaces
vasp
pwscf

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@ -6,30 +6,29 @@ Installation
System requirement
-------------------
The following python libraries are required.
**From version 1.11.3, phono3py depends on phonopy (>1.11.2).** So the
installation of phonopy before the installation of phono3py is
required. See how to install phonopy at
https://atztogo.github.io/phonopy/install.html .
::
For phono3py, OpenMP library is necessary for the multithreding
support. In the case of the GNU OpenMP library, the library name may
be ``libgomp1``. In additon, LAPACK and LAPACKE are also needed. These
packages are probably installed using the package manager for each
OS. In the case of ubuntu linux, it would be like::
python-dev python-numpy python-yaml python-h5py python-matplotlib
``python-matplotlib`` is optional, but it is strongly recommended to
install it. The OpenMP library is necessary for multithreding
support. The GNU OpenMP library is ``libgomp1``. In the case of
ubuntu linux, these are installed using the package manager::
% sudo apt-get install python-dev python-numpy python-matplotlib \
python-yaml python-h5py libgomp1 liblapacke-dev
% sudo apt-get install libgomp1 liblapack-dev liblapacke-dev
In the versions of Ubuntu-12.10 or later, LAPACKE
(http://www.netlib.org/lapack/lapacke.html) can be installed from the
package manager (``liblapacke`` and ``liblapacke-dev``). In the recent
MacPorts, the ``lapack`` package may contains LAPACKE. But in the
older versions of Ubuntu or in the other environments, you
may have to compile LAPACKE by yourself. The compilation procedure is
found at the LAPACKE web site. After creating the LAPACKE library,
``liblapacke.a`` (or the dynamic link library), ``setup3.py`` must be
properly modified to link it. As an example, the procedure of
compiling LAPACKE is shown below.
MacPorts, the ``lapack`` or ``OpenBLAS`` package probably contains
LAPACKE. But in the older versions of Ubuntu or in the other
environments, you may have to compile LAPACKE by yourself. The
compilation procedure is found at the LAPACKE web site. After creating
the LAPACKE library, ``liblapacke.a`` (or the dynamic link library),
``setup3.py`` must be properly modified to link it. As an example, the
procedure of compiling LAPACKE is shown below.
::
@ -51,15 +50,30 @@ but for the other compilers, you may have to change them. If you need
to compile without the OpenMP support, you can remove these options in
``setup3.py``.
Installation procedure
Install using pip/conda
------------------------
Download the latest version from
http://sourceforge.net/projects/phonopy/files/phono3py/ and extract it
somewhere. The version number here is not related to the version
number of harmonic (usual) phonopy. The harmonic phonopy included in
this package is a development version and can be different from that
distributed at sourceforge.net.
Occasionally PyPI and conda packages are prepared at phonopy and
phono3py releases. Using these packages, the phonopy and phono3py
installations are expected to be easily done. For more detail, see
https://atztogo.github.io/phonopy/install.html .
Building using setup.py
------------------------
If package installation is not possible or you want to compile with
special compiler or special options, phono3py is built using
setup.py. In this case, manual modification of ``setup.py`` may be
needed.
Download the latest source packages at
https://pypi.python.org/pypi/phono3py
and extract it somewhere. The version number here is not related to
the version number of harmonic (usual) phonopy. The harmonic phonopy
included in this package is a development version and can be different
from that distributed at sourceforge.net.
In the directory, open ``setup3.py`` and set the location of
lapacke. If you installed lapacke from the package manager, you can
@ -84,11 +98,11 @@ already a user of phonopy, ``PYTHONPATH`` for the original phonopy
version has to be removed. The ``PYTHONPATH`` setting depends on
shells that you use. For example in bash or zsh::
export PYTHONPATH=~/phonopy-1.11.1/lib/python
export PYTHONPATH=~/phonopy-1.11.3/lib/python
or::
export PYTHONPATH=$PYTHONPATH:~/phonopy-1.11.1/lib/python
export PYTHONPATH=$PYTHONPATH:~/phonopy-1.11.3/lib/python
Phono3py command is installed under ``bin`` directory. The location of
``bin`` directory is depending on ``--user`` or ``--home`` scheme when