44 lines
1.1 KiB
ReStructuredText
44 lines
1.1 KiB
ReStructuredText
Installation
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============
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Mdevaluate itself is a pure Python package and can be imported directly from the source directory, if needed.
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The Gromacs dependency pygmx has to be installed into the Python distribution,
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since parts are compiled with Cython.
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Requirements
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------------
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The package depends on some python packages that can all be installed via pip or conda:
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- Python 3.5 (or higher)
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- NumPy
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- SciPy
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Install pygmx & mdevaluate
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---------------------------
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To instal pygmx, first get the source from its repository, https://github.com/mdevaluate/pygmx.
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Installation instructions are given in the respective readme file.
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Two steps have to be performed:
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1. Install Gromacs 2016
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2. Install pygmx
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When this requirement is met, installing mdevaluate simply means getting the source code from the repository and running
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python setup.py install
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form within the source directory.
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Running Tests
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-------------
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Some tests are included with the source that can be used too test the installation.
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The testsuite requires `pytest <https://pytest.org>`_.
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To run the test simply execute
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pytest
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in the source directory. |