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Bump version to 0.0.6 across all modules
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-17
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9 files changed

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-17
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mdproptools/__init__.py

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from . import dynamical, structural
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__version__ = "0.0.5"
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__version__ = "0.0.6"

mdproptools/common/constants.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Jun 2020"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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BOLTZMANN = 1.380649 * 10 ** -23 # J/K
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mdproptools/dynamical/conductivity.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Sep 2021"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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# TODO: Implement and test other methods for calculating conductivity (eg. Einstein

mdproptools/dynamical/diffusion.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Sep 2021"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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class Diffusion:

mdproptools/dynamical/residence_time.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "May 2022"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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@nb.njit(cache=True)

mdproptools/dynamical/viscosity.py

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"""
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Calculates viscosity using Green-Kubo relation from LAMMPS output data.
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"""
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import os
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import glob
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import random
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import os, glob, random
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import numpy as np
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import matplotlib.pyplot as plt
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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Sep 2021"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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TENSOR_LABELS = ["Pxy", "Pxz", "Pyz"]

mdproptools/structural/cluster_analysis.py

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Extracts clusters within a cutoff distance from an atom from LAMMPS trajectory files.
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"""
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import os
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import glob
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import ntpath
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import shutil
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import warnings
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import os, glob, ntpath, shutil, warnings
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from collections import Counter
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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Apr 2020"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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FORCE_CONSTANT = 0.043363 / 16.0
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mdproptools/structural/number_density.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "May 2020"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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def calc_number_density(

mdproptools/structural/rdf_cn.py

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__email__ = "[email protected]"
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__status__ = "Development"
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__date__ = "Dec 2019"
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__version__ = "0.0.4"
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__version__ = "0.0.6"
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CON_CONSTANT = 1.660538921
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