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Atsushi Togo
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doc/install.rst
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doc/install.rst
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@ -120,17 +120,6 @@ or if the python libraries are not yet installed::
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This openblas package contains BLAS, LAPACK, and LAPACKE.
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..
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Multithreading support
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------------------------
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Phono3py supports OpenMP multithreading and most users will need it,
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otherwise the calculation may take long time. The library options used
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for GCC, ``-lgomp`` and ``-fopenmp``, are written in ``setup.py``,
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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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``setup.py``.
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Building using setup.py
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~~~~~~~~~~~~~~~~~~~~~~~~
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@ -139,38 +128,90 @@ 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 and extract it somewhere. In the
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directory, open ``setup.py`` and specify the library and its path of a
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lapacke library. Then
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1. Download the latest source code at
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::
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https://pypi.python.org/pypi/phono3py
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2. and extract it::
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% tar xvfz phono3py-1.11.13.39.tar.gz
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% cd phono3py-1.11.13.39
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The other option is using git to clone the phonopy repository from github::
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% git clone https://github.com/atztogo/phono3py.git
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% cd phono3py
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2. Set up C-libraries for python C-API and python codes. This can be
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done as follows:
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Run ``setup.py`` script::
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% python setup.py install --user
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3. Set :envvar:`$PATH` and :envvar:`$PYTHONPATH`
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``PATH`` and ``PYTHONPATH`` are set in the same way as phonopy, see
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https://atztogo.github.io/phonopy/install.html#building-using-setup-py.
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Installation on MacOSX
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-----------------------
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MacOSX users may be able to install phonopy and phono3py on recent
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MacOSX. But it requires a basic knowledge on UNIX and python. So if
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you are afraid of that, please prepare a computer or a virtual machine
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with a normal linux OS such as Ubuntu-linux-64bit 14.04 or 16.04.
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If you think you are familiar with MacOSX, unix system, and python,
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the recommended installation process is written at
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https://atztogo.github.io/phonopy/MacOSX.html, which is more-or-less
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the same as phonopy, but with openblas, too. An example of the
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procedure is summarized below.
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It is supposed to have the following environment variable::
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export PATH=~/.miniconda3/bin:$PATH
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Here it is assumed that gcc compiler is installed on your system. The
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compiler such as default clang on MacOSX can't handle OpenMP, so it
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can't be used. The gcc compiler may be installed using MacPort, e.g.::
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% sudo port install gcc7 wget
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where wget is optional. Download miniconda at
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https://conda.io/miniconda.html. Using wget::
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% wget https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh
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Then install and update conda::
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% bash miniconda.sh -b -p $HOME/.miniconda3
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% conda update conda
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The necessary python libraries and openBLAS are installed by::
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% conda install numpy scipy h5py pyyaml matplotlib openblas
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Install the latest phonopy and phono3py::
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% git clone https://github.com/atztogo/phonopy.git
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% cd phonopy
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% python setup.py install --user
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% cd ..
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% git clone https://github.com/atztogo/phono3py.git
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% cd phono3py
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% python setup.py install --user
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% cd ..
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Or you can install phono3py on the current directory by
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Environment variables ``PATH`` and ``PYTHONPATH`` must be set
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appropriately to use phono3py. See see
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https://atztogo.github.io/phonopy/install.html#building-using-setup-py
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and
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https://atztogo.github.io/phonopy/install.html#set-correct-environment-variables-path-and-pythonpath.
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::
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% python setup.py install --home=.
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In this way to setup, ``PYTHONPATH`` has to be set so that python can
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find harmonic and anharmonic phonopy libraries. If you have been
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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=~/phono3py-1.11.11/lib/python
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or::
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export PYTHONPATH=$PYTHONPATH:~/phono3py-1.11.11/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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running ``setup.py``. In the former case, it depends on your
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operation system, e.g., ``~/.local/bin`` for Ubuntu linux and
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``~/Library/Python/2.7`` for Mac (& python2.7). In the latter case,
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``bin`` directory is found on the current directory if it was
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``--home=.``.
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Trouble shooting
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-----------------
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1. Phonopy version should be the latest to use the latest phono3py.
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2. There are other pitfalls, see
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https://atztogo.github.io/phonopy/install.html#trouble-shooting.
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