mirror of https://github.com/QMCPACK/qmcpack.git
Merge branch 'develop' into nx_guard_mpl_dependency
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@ -28,26 +28,36 @@ Contents
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The vast majority Linux distributions come with Python pre-installed.
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To check for Python, type "python --version" at the command line.
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You should see something like "Python 2.7.6". Nexus is only
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compatible with Python 2.x (3.x is not yet supported). If Python
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To check for Python, type "python3 --version" at the command line.
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You should see something like "Python 3.6.9". Nexus is only
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compatible with Python 3.x (2.x is no longer supported). If Python 3
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is not present on your system, you can install it by following the
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instructions at:
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http://docs.python-guide.org/en/latest/starting/install/linux/
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https://docs.python-guide.org/starting/installation/
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With Python present, check for NumPy. Type "python" at the command
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line. You will get an interactive prompt (">>>"). Now type
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"import numpy" then "numpy.__version__". If the import is
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successful and your version number is greater than 1.6.x, then
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Nexus should work on your system. If you need to install numpy,
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follow the instructions at:
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http://docs.scipy.org/doc/numpy/user/install.html
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Installation of NumPy on certain linux distributions is
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straightforward (e.g. via apt-get or yum).
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With Python present, check for pip3. Type "pip3 --version" at the
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command line. You should see something like:
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pip 9.0.1 from /usr/lib/python3/dist-packages (python 3.6)
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For basic (minimum) functioning of Nexus, numpy is required.
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Optional dependencies include scipy, matplotlib, h5py, pydot,
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spglib, pycifrw, cif2cell and seekpath. If not already present,
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these can all be installed via pip3:
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pip3 install --user numpy
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pip3 install --user scipy
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pip3 install --user matplotlib
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pip3 install --user h5py
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pip3 install --user pydot
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pip3 install --user spglib
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pip3 install --user PyCifRW
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pip3 install --user cif2cell
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pip3 install --user seekpath
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Please see the Nexus user guide (PDF) for more information about
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installing dependencies and how they are used by Nexus.
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b. "Install" Nexus
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