From 0ea54633502823b995efa5b5927f251aa34b2eed Mon Sep 17 00:00:00 2001 From: "Kieran B. Spooner" Date: Mon, 18 Mar 2024 16:53:20 +0000 Subject: [PATCH] update docs remove duplication of sections of the docs, minor editing --- docs/.doctrees/contents.doctree | Bin 4857 -> 4853 bytes docs/.doctrees/environment.pickle | Bin 458324 -> 447187 bytes docs/.doctrees/index.doctree | Bin 45218 -> 46430 bytes docs/.doctrees/tp.axes.doctree | Bin 196313 -> 187431 bytes docs/.doctrees/tp.cli.doctree | Bin 96140 -> 72696 bytes docs/.doctrees/tp.data.doctree | Bin 200593 -> 188508 bytes docs/.doctrees/tp.doctree | Bin 188756 -> 164450 bytes docs/.doctrees/tp.plot.doctree | Bin 783673 -> 758898 bytes docs/.doctrees/tp.setup.doctree | Bin 34723 -> 31746 bytes docs/_modules/index.html | 2 +- docs/_modules/tp.html | 20 +-- docs/_modules/tp/axes/large.html | 65 ++++---- docs/_modules/tp/axes/legend.html | 26 +-- docs/_modules/tp/axes/small.html | 65 ++++---- docs/_modules/tp/calculate.html | 89 ++++++----- docs/_modules/tp/cli/options.html | 70 ++++---- docs/_modules/tp/data/load.html | 41 ++--- docs/_modules/tp/data/run.html | 14 +- docs/_modules/tp/data/save.html | 40 ++--- docs/_modules/tp/data/utilities.html | 21 +-- docs/_modules/tp/plot/colour.html | 42 ++--- docs/_modules/tp/plot/frequency.html | 37 ++--- docs/_modules/tp/plot/heatmap.html | 35 ++-- docs/_modules/tp/plot/mfp.html | 24 +-- docs/_modules/tp/plot/phonons.html | 51 +++--- docs/_modules/tp/plot/utilities.html | 30 ++-- docs/_modules/tp/settings.html | 115 ++++++------- docs/_modules/tp/setup/vasp.html | 26 +-- docs/_sources/contents.rst.txt | 2 +- docs/avg-rates.html | 2 +- docs/contents.html | 4 +- docs/cumkappa.html | 2 +- docs/gallery.html | 2 +- docs/genindex.html | 2 +- docs/heatmaps.html | 2 +- docs/index.html | 6 +- docs/modules.html | 17 +- docs/phonons.html | 2 +- docs/prophon.html | 2 +- docs/py-modindex.html | 2 +- docs/search.html | 2 +- docs/searchindex.js | 2 +- docs/src/contents.rst | 2 +- docs/tp.axes.html | 61 +------ docs/tp.cli.html | 119 +------------- docs/tp.data.html | 82 +--------- docs/tp.html | 231 ++++----------------------- docs/tp.plot.html | 129 +-------------- docs/tp.setup.html | 26 +-- docs/tutorial-00.html | 2 +- docs/tutorial-01.html | 2 +- docs/tutorial-02.html | 2 +- docs/tutorial-03.html | 2 +- docs/tutorial-04.html | 2 +- docs/tutorial-05.html | 2 +- docs/tutorial-06.html | 2 +- docs/tutorials.html | 2 +- docs/waterfalls.html | 2 +- tp/__init__.py | 18 +-- tp/axes/__init__.py | 18 +-- tp/axes/large.py | 63 ++++---- tp/axes/legend.py | 24 +-- tp/axes/small.py | 63 ++++---- tp/calculate.py | 87 +++++----- tp/cli/__init__.py | 18 +-- tp/cli/cli.py | 112 ++++++------- tp/cli/options.py | 68 ++++---- tp/data/__init__.py | 26 +-- tp/data/load.py | 39 ++--- tp/data/run.py | 12 +- tp/data/save.py | 38 ++--- tp/data/utilities.py | 19 +-- tp/plot/__init__.py | 33 ++-- tp/plot/colour.py | 40 ++--- tp/plot/frequency.py | 35 ++-- tp/plot/heatmap.py | 33 ++-- tp/plot/mfp.py | 22 +-- tp/plot/phonons.py | 49 +++--- tp/plot/utilities.py | 28 ++-- 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  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • diff --git a/docs/_modules/tp.html b/docs/_modules/tp.html index 59cf5d8..8d1294b 100644 --- a/docs/_modules/tp.html +++ b/docs/_modules/tp.html @@ -44,7 +44,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -72,16 +72,16 @@

    Source code for tp

    -"""Everything.
    +"""A package for postprocessings transport calculations."""
     
    -Modules
    --------
    -
    -    calculate
    -        tools for calculating derived properties and interpolating
    -    settings
    -        default values and metadata
    -"""
    +#Modules
    +#-------
    +#
    +#    calculate
    +#        tools for calculating derived properties and interpolating
    +#    settings
    +#        default values and metadata
    +#"""
     
     
    [docs]def docstring_replace(**kwargs): def d(f): diff --git a/docs/_modules/tp/axes/large.html b/docs/_modules/tp/axes/large.html index 8f9883a..568048a 100644 --- a/docs/_modules/tp/axes/large.html +++ b/docs/_modules/tp/axes/large.html @@ -44,7 +44,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -79,39 +79,40 @@

    Source code for tp.axes.large

     axes and an add_legend function. The legend function comes with a
     choice of positions and takes normal ax.legend arguments. Drawing large
     figures is significantly slower than small ones.
    -
    -Functions
    ----------
    -
    -    one
    -
    -    one_colourbar
    -
    -    one_dos
    -    
    -    one_dos_colourbar
    -    
    -    two_h
    -    
    -    two_h_colourbars
    -    
    -    two_v
    -    
    -    two_v_colourbars
    -    
    -    three_h
    -    
    -    three_h_colourbars
    -    
    -    three_square
    -    
    -    three_square_colourbars
    -    
    -    four_square
    -    
    -    four_square_colourbars
     """
     
    +#Functions
    +#---------
    +#
    +#    one
    +#
    +#    one_colourbar
    +#
    +#    one_dos
    +#    
    +#    one_dos_colourbar
    +#    
    +#    two_h
    +#    
    +#    two_h_colourbars
    +#    
    +#    two_v
    +#    
    +#    two_v_colourbars
    +#    
    +#    three_h
    +#    
    +#    three_h_colourbars
    +#    
    +#    three_square
    +#    
    +#    three_square_colourbars
    +#    
    +#    four_square
    +#    
    +#    four_square_colourbars
    +#"""
    +
     import matplotlib.pyplot as plt
     from matplotlib.gridspec import GridSpec
     import tp
    diff --git a/docs/_modules/tp/axes/legend.html b/docs/_modules/tp/axes/legend.html
    index cbb15a3..bdcf32a 100644
    --- a/docs/_modules/tp/axes/legend.html
    +++ b/docs/_modules/tp/axes/legend.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,18 +73,18 @@

    Source code for tp.axes.legend

    -"""Functions for dealing with legends.
    -
    -Functions
    ----------
    -
    -    consolidate
    -        combine legends.
    -    add_add_legend
    -        add add_legend function.
    -    alphabetise
    -        alphabetises or enumerates axes.
    -"""
    +"""Functions for dealing with legends."""
    +
    +#Functions
    +#---------
    +#
    +#    consolidate
    +#        combine legends.
    +#    add_add_legend
    +#        add add_legend function.
    +#    alphabetise
    +#        alphabetises or enumerates axes.
    +#"""
     
     import numpy as np
     import tp
    diff --git a/docs/_modules/tp/axes/small.html b/docs/_modules/tp/axes/small.html
    index 9b81270..c305254 100644
    --- a/docs/_modules/tp/axes/small.html
    +++ b/docs/_modules/tp/axes/small.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -78,39 +78,40 @@

    Source code for tp.axes.small

     Each function returns a figure, a set of axes or an array of sets of
     axes and an add_legend function. The legend function comes with a
     choice of positions and takes normal ax.legend arguments.
    -
    -Functions
    ----------
    -
    -    one
    -    
    -    one_colourbar
    -    
    -    one_dos
    -    
    -    one_dos_colourbar
    -    
    -    two_h
    -    
    -    two_h_colourbars
    -    
    -    two_v
    -    
    -    two_v_colourbars
    -    
    -    three_h
    -    
    -    three_h_colourbars
    -    
    -    three_square
    -    
    -    three_square_colourbars
    -    
    -    four_square
    -    
    -    four_square_colourbars
     """
     
    +#Functions
    +#---------
    +#
    +#    one
    +#    
    +#    one_colourbar
    +#    
    +#    one_dos
    +#    
    +#    one_dos_colourbar
    +#    
    +#    two_h
    +#    
    +#    two_h_colourbars
    +#    
    +#    two_v
    +#    
    +#    two_v_colourbars
    +#    
    +#    three_h
    +#    
    +#    three_h_colourbars
    +#    
    +#    three_square
    +#    
    +#    three_square_colourbars
    +#    
    +#    four_square
    +#    
    +#    four_square_colourbars
    +#"""
    +
     import matplotlib.pyplot as plt
     from matplotlib.gridspec import GridSpec
     import tp
    diff --git a/docs/_modules/tp/calculate.html b/docs/_modules/tp/calculate.html
    index 60f3d49..914e503 100644
    --- a/docs/_modules/tp/calculate.html
    +++ b/docs/_modules/tp/calculate.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,53 +73,54 @@

    Source code for tp.calculate

    -"""Calculates stuff.
    +"""Calculates quantities used in other modules.
     
     Uses tp units by default, but can read the tprc.yaml to customise.
    -
    -Functions
    ----------
    -
    -    cumulate:
    -        sorts and cumulates.
    -    gaussian:
    -        gaussian distribution of height 1.
    -    lorentzian:
    -        area conserved lorentzian distribution.
    -    lifetime:
    -        particle lifetime.
    -    mfp:
    -        particle mean free path.
    -    fd_occupation:
    -        fermion occupation.
    -    be_occupation:
    -        boson occupation.
    -    dfdde:
    -        derivative of the Fermi-Dirac distribution.
    -    thermal_conductivity:
    -        total thermal conductivity.
    -    power_factor:
    -        power factor.
    -    zt:
    -        ZT.
    -    kl:
    -        lattice thermal conductivity for target ZT.
    -
    -    power_factor_fromdict:
    -        adds power factor to dictionary.
    -    zt_fromdict:
    -        adds zt to dictionary.
    -    kl_fromdict:
    -        adds lattice thermal conductivity for target ZT to dictionary.
    -
    -    to_tp:
    -        converts quantities to tp defaults from tprc.yaml.
    -    from_tp:
    -        converts quantities from tp defaults from tprc.yaml.
    -    interpolate:
    -        shrinks to smallest data size and interpolates.
     """
     
    +#Functions
    +#---------
    +#
    +#    cumulate:
    +#        sorts and cumulates.
    +#    gaussian:
    +#        gaussian distribution of height 1.
    +#    lorentzian:
    +#        area conserved lorentzian distribution.
    +#    lifetime:
    +#        particle lifetime.
    +#    mfp:
    +#        particle mean free path.
    +#    fd_occupation:
    +#        fermion occupation.
    +#    be_occupation:
    +#        boson occupation.
    +#    dfdde:
    +#        derivative of the Fermi-Dirac distribution.
    +#    thermal_conductivity:
    +#        total thermal conductivity.
    +#    power_factor:
    +#        power factor.
    +#    zt:
    +#        ZT.
    +#    kl:
    +#        lattice thermal conductivity for target ZT.
    +#
    +#    power_factor_fromdict:
    +#        adds power factor to dictionary.
    +#    zt_fromdict:
    +#        adds zt to dictionary.
    +#    kl_fromdict:
    +#        adds lattice thermal conductivity for target ZT to dictionary.
    +#
    +#    to_tp:
    +#        converts quantities to tp defaults from tprc.yaml.
    +#    from_tp:
    +#        converts quantities from tp defaults from tprc.yaml.
    +#    interpolate:
    +#        shrinks to smallest data size and interpolates.
    +#"""
    +
     import numpy as np
     import tp
     from scipy.constants import physical_constants
    diff --git a/docs/_modules/tp/cli/options.html b/docs/_modules/tp/cli/options.html
    index a6bb38f..4a1d12f 100644
    --- a/docs/_modules/tp/cli/options.html
    +++ b/docs/_modules/tp/cli/options.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,40 +73,40 @@

    Source code for tp.cli.options

    -"""Provides groups of options to streamline the CLI
    -
    -Functions
    ----------
    -
    -    direction_function:
    -        function for picking the --direction (-d).
    -    doping_type_option:
    -        function for picking the doping --type (-t).
    -    doping_function:
    -        function for picking the doping --concentration (-n).
    -    dos_function:
    -        function for setting DoS formatting.
    -    inputs_function:
    -        function for picking the input file(s) argument.
    -    interpolate_options:
    -        function for setting interpolation options.
    -    kpoints_options:
    -        function for handling KPOINTS files.
    -    legend_options:
    -        function for formatting legends.
    -    line_options:
    -        function for formatting line plots.
    -    fill_options:
    -        function for formatting fillable line plots.
    -    plot_io_function:
    -        function for formatting plot outputs.
    -    temperature_option:
    -        function for picking the --temperature (-t).
    -    verbose_option:
    -        function for increasing the verbosity.
    -    axes_limit_function
    -        function for setting the axis limits.
    -"""
    +"""Provides groups of options to streamline the CLI"""
    +
    +#Functions
    +#---------
    +#
    +#    direction_function:
    +#        function for picking the --direction (-d).
    +#    doping_type_option:
    +#        function for picking the doping --type (-t).
    +#    doping_function:
    +#        function for picking the doping --concentration (-n).
    +#    dos_function:
    +#        function for setting DoS formatting.
    +#    inputs_function:
    +#        function for picking the input file(s) argument.
    +#    interpolate_options:
    +#        function for setting interpolation options.
    +#    kpoints_options:
    +#        function for handling KPOINTS files.
    +#    legend_options:
    +#        function for formatting legends.
    +#    line_options:
    +#        function for formatting line plots.
    +#    fill_options:
    +#        function for formatting fillable line plots.
    +#    plot_io_function:
    +#        function for formatting plot outputs.
    +#    temperature_option:
    +#        function for picking the --temperature (-t).
    +#    verbose_option:
    +#        function for increasing the verbosity.
    +#    axes_limit_function
    +#        function for setting the axis limits.
    +#"""
     
     import click
     
    diff --git a/docs/_modules/tp/data/load.html b/docs/_modules/tp/data/load.html
    index 1109fc1..32ccdd4 100644
    --- a/docs/_modules/tp/data/load.html
    +++ b/docs/_modules/tp/data/load.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -78,27 +78,28 @@

    Source code for tp.data.load

     Loads data from codes into a dictionary, with units and array structures
     standardised. Also adds a ``meta`` subdictionary, which contains units,
     array dimensions and the data source.
    -
    -Functions
    ----------
    -
    -    amset:
    -        from the amset transport json.
    -    amset_mesh:
    -        from the amset mesh h5.
    -    boltztrap:
    -        from the tp boltztrap hdf5.
    -    phono3py:
    -        from the phono3py kappa hdf5.
    -    phonopy_dispersion:
    -        from the phonopy or sumo band.yaml.
    -    phonopy_dos:
    -        from the phonopy projected_dos.dat.
    -
    -    get_path:
    -        gets high path from phonopy dispersion data.
     """
     
    +#Functions
    +#---------
    +#
    +#    amset:
    +#        from the amset transport json.
    +#    amset_mesh:
    +#        from the amset mesh h5.
    +#    boltztrap:
    +#        from the tp boltztrap hdf5.
    +#    phono3py:
    +#        from the phono3py kappa hdf5.
    +#    phonopy_dispersion:
    +#        from the phonopy or sumo band.yaml.
    +#    phonopy_dos:
    +#        from the phonopy projected_dos.dat.
    +#
    +#    get_path:
    +#        gets high path from phonopy dispersion data.
    +#"""
    +
     import numpy as np
     import tp
     from tp import settings
    diff --git a/docs/_modules/tp/data/run.html b/docs/_modules/tp/data/run.html
    index 03f65f0..2025197 100644
    --- a/docs/_modules/tp/data/run.html
    +++ b/docs/_modules/tp/data/run.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,13 +73,13 @@

    Source code for tp.data.run

    -"""Code running tools.
    +"""External code running tools."""
     
    -Functions
    ----------
    -
    -    boltztrap
    -"""
    +#Functions
    +#---------
    +#
    +#    boltztrap
    +#"""
     
     import numpy as np
     import shutil
    diff --git a/docs/_modules/tp/data/save.html b/docs/_modules/tp/data/save.html
    index 33d57d3..4d01589 100644
    --- a/docs/_modules/tp/data/save.html
    +++ b/docs/_modules/tp/data/save.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,25 +73,25 @@

    Source code for tp.data.save

    -"""Utilities to save data
    -
    -Functions
    ----------
    -
    -    phono3py:
    -        save calculated properties to hdf5.
    -    zt:
    -        save zt to hdf5 and highlights to yaml.
    -    kappa_target:
    -        save kappa to hdf5.
    -    cumkappa:
    -        save cumkappa to text.
    -
    -    hdf5:
    -        save nested dictionaries to hdf5 (up to depth 3).
    -    prompt:
    -        prompt before overwriting input
    -"""
    +"""Utilities to save data."""
    +
    +#Functions
    +#---------
    +#
    +#    phono3py:
    +#        save calculated properties to hdf5.
    +#    zt:
    +#        save zt to hdf5 and highlights to yaml.
    +#    kappa_target:
    +#        save kappa to hdf5.
    +#    cumkappa:
    +#        save cumkappa to text.
    +#
    +#    hdf5:
    +#        save nested dictionaries to hdf5 (up to depth 3).
    +#    prompt:
    +#        prompt before overwriting input
    +#"""
     
     import h5py
     import numpy as np
    diff --git a/docs/_modules/tp/data/utilities.html b/docs/_modules/tp/data/utilities.html
    index f89aef6..239bfab 100644
    --- a/docs/_modules/tp/data/utilities.html
    +++ b/docs/_modules/tp/data/utilities.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,20 +73,21 @@

    Source code for tp.data.utilities

    -"""Resolves quantities by temperature and/ or direction.
    +"""Utilities to manipulate data.
     
     Reads variables and selects specific conditions. Requires
     ['meta']['dimensions'] subdictionaries provided by tp load modules.
    -
    -Functions
    ----------
    -
    -    merge:
    -        merge data from multiple files.
    -    resolve:
    -        selects data based on dependent variables.
     """
     
    +#Functions
    +#---------
    +#
    +#    merge:
    +#        merge data from multiple files.
    +#    resolve:
    +#        selects data based on dependent variables.
    +#"""
    +
     import numpy as np
     import warnings
     from copy import deepcopy
    diff --git a/docs/_modules/tp/plot/colour.html b/docs/_modules/tp/plot/colour.html
    index dd55759..2cedf15 100644
    --- a/docs/_modules/tp/plot/colour.html
    +++ b/docs/_modules/tp/plot/colour.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,26 +73,26 @@

    Source code for tp.plot.colour

    -"""Colour scheme and colourmap generators.
    -
    -Functions
    ----------
    -
    -    linear:
    -        linear between two colours.
    -    uniform:
    -        bigradient colourmap for higher contrast.
    -    elbow:
    -        like uniform, except one can chose the midpoint location.
    -    highlight:
    -        takes an existing map and highlights specific entries.
    -    skelton:
    -        rainbowy discreet colourmap.
    -
    -
    -    hsb2rgb:
    -        colour converter.
    -"""
    +"""Colour scheme and colourmap generators."""
    +
    +#Functions
    +#---------
    +#
    +#    linear:
    +#        linear between two colours.
    +#    uniform:
    +#        bigradient colourmap for higher contrast.
    +#    elbow:
    +#        like uniform, except one can chose the midpoint location.
    +#    highlight:
    +#        takes an existing map and highlights specific entries.
    +#    skelton:
    +#        rainbowy discreet colourmap.
    +#
    +#
    +#    hsb2rgb:
    +#        colour converter.
    +#"""
     
     from matplotlib.colors import ListedColormap, to_rgba
     import numpy as np
    diff --git a/docs/_modules/tp/plot/frequency.html b/docs/_modules/tp/plot/frequency.html
    index 9dba509..ed34c24 100644
    --- a/docs/_modules/tp/plot/frequency.html
    +++ b/docs/_modules/tp/plot/frequency.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -80,25 +80,26 @@

    Source code for tp.plot.frequency

     and a main argument, which determines if axes limits are set and
     sometimes how scaling is handled, which helps if plotting multiple
     quantities on the same axes.
    -
    -Functions
    ----------
    -
    -    add_dos:
    -        phonon dos.
    -    add_cum_kappa:
    -        cumulative kappa vs frequency.
    -    add_waterfall:
    -        scatter plots of various values.
    -    add_projected_waterfall:
    -        waterfall, but with a second quantity projected.
    -    add_density:
    -        density of phonon modes for a property vs frequency.
    -
    -    format_waterfall:
    -        formatting for the waterfall and density plots.
     """
     
    +#Functions
    +#---------
    +#
    +#    add_dos:
    +#        phonon dos.
    +#    add_cum_kappa:
    +#        cumulative kappa vs frequency.
    +#    add_waterfall:
    +#        scatter plots of various values.
    +#    add_projected_waterfall:
    +#        waterfall, but with a second quantity projected.
    +#    add_density:
    +#        density of phonon modes for a property vs frequency.
    +#
    +#    format_waterfall:
    +#        formatting for the waterfall and density plots.
    +#"""
    +
     import matplotlib as mpl
     import matplotlib.pyplot as plt
     import numpy as np
    diff --git a/docs/_modules/tp/plot/heatmap.html b/docs/_modules/tp/plot/heatmap.html
    index 7b681cb..4587142 100644
    --- a/docs/_modules/tp/plot/heatmap.html
    +++ b/docs/_modules/tp/plot/heatmap.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -78,24 +78,25 @@

    Source code for tp.plot.heatmap

     ``add_heatmap`` is a base function, which handles axes limits, colourbar
     formatting and extra colourmap options compared to ``matplotlib.pyplot.pcolormesh``.
     The other functions plot specific quantites using this function.
    -
    -Functions
    ----------
    -
    -    add_heatmap:
    -        heatmap.
    -    add_pfmap:
    -        power factor vs temperature and carrier concentration.
    -    add_pfdiff:
    -        power factor difference vs temperature and carrier concentration.
    -    add_ztmap:
    -        ZT vs temperature and carrier concentration.
    -    add_ztdiff:
    -        ZT difference vs temperature and carrier concentration.
    -    add_kappa_target:
    -        kappa_l needed to reach a given ZT.
     """
     
    +#Functions
    +#---------
    +#
    +#    add_heatmap:
    +#        heatmap.
    +#    add_pfmap:
    +#        power factor vs temperature and carrier concentration.
    +#    add_pfdiff:
    +#        power factor difference vs temperature and carrier concentration.
    +#    add_ztmap:
    +#        ZT vs temperature and carrier concentration.
    +#    add_ztdiff:
    +#        ZT difference vs temperature and carrier concentration.
    +#    add_kappa_target:
    +#        kappa_l needed to reach a given ZT.
    +#"""
    +
     from copy import copy
     import matplotlib as mpl
     import matplotlib.pyplot as plt
    diff --git a/docs/_modules/tp/plot/mfp.html b/docs/_modules/tp/plot/mfp.html
    index 2a529a9..7b5fab3 100644
    --- a/docs/_modules/tp/plot/mfp.html
    +++ b/docs/_modules/tp/plot/mfp.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,17 +73,17 @@

    Source code for tp.plot.mfp

    -"""Function for plotting mean free path on the x-axis.
    -
    -Functions
    ----------
    -
    -    add_cum_kappa:
    -        cumulative kappa vs mean free path.
    -
    -    add_markers:
    -        add markers lines to a linear plot.
    -"""
    +"""Function for plotting mean free path on the x-axis."""
    +
    +#Functions
    +#---------
    +#
    +#    add_cum_kappa:
    +#        cumulative kappa vs mean free path.
    +#
    +#    add_markers:
    +#        add markers lines to a linear plot.
    +#"""
     
     import matplotlib as mpl
     import matplotlib.pyplot as plt
    diff --git a/docs/_modules/tp/plot/phonons.html b/docs/_modules/tp/plot/phonons.html
    index ba549ae..d02d719 100644
    --- a/docs/_modules/tp/plot/phonons.html
    +++ b/docs/_modules/tp/plot/phonons.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -77,32 +77,33 @@

    Source code for tp.plot.phonons

     
     Contains the traditional phonon dispersion plotter, as well as various
     ways of projecting other quantitites onto a high-symmetry path.
    -
    -Functions
    ----------
    -
    -    add_dispersion:
    -        phonon dispersion.
    -    add_multi:
    -        phonon dispersions.
    -    add_alt_dispersion:
    -        phono3py quantity against high symmetry path.
    -    add_projected_dispersion:
    -        phonon dispersion with phono3py quantity on colour axis.
    -    add_alt_projected_dispersion:
    -        alt_dispersion + projection.
    -    add_wideband:
    -        phonon dispersion broadened according to scattering.
    -
    -    get_equivalent_qpoint:
    -        converts phonopy to phono3py qpoints.
    -
    -    formatting:
    -        formatting axes.
    -    tile_properties:
    -        tiling properties semi-intelligently.
     """
     
    +#Functions
    +#---------
    +#
    +#    add_dispersion:
    +#        phonon dispersion.
    +#    add_multi:
    +#        phonon dispersions.
    +#    add_alt_dispersion:
    +#        phono3py quantity against high symmetry path.
    +#    add_projected_dispersion:
    +#        phonon dispersion with phono3py quantity on colour axis.
    +#    add_alt_projected_dispersion:
    +#        alt_dispersion + projection.
    +#    add_wideband:
    +#        phonon dispersion broadened according to scattering.
    +#
    +#    get_equivalent_qpoint:
    +#        converts phonopy to phono3py qpoints.
    +#
    +#    formatting:
    +#        formatting axes.
    +#    tile_properties:
    +#        tiling properties semi-intelligently.
    +#"""
    +
     import matplotlib as mpl
     import matplotlib.pyplot as plt
     import numpy as np
    diff --git a/docs/_modules/tp/plot/utilities.html b/docs/_modules/tp/plot/utilities.html
    index 2be23d8..183e125 100644
    --- a/docs/_modules/tp/plot/utilities.html
    +++ b/docs/_modules/tp/plot/utilities.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,20 +73,20 @@

    Source code for tp.plot.utilities

    -"""Utilities to aid the plotting scripts.
    -
    -Functions
    ----------
    -
    -    colour_scale:
    -        sorts colour limits and colourbar format.
    -    parse_colours
    -        returns a colour map from a range of input types.
    -    scale_to_axis
    -        scales data to axes limits
    -    set_locators:
    -        set locators one-liner.
    -"""
    +"""Utilities to aid the plotting scripts."""
    +
    +#Functions
    +#---------
    +#
    +#    colour_scale:
    +#        sorts colour limits and colourbar format.
    +#    parse_colours
    +#        returns a colour map from a range of input types.
    +#    scale_to_axis
    +#        scales data to axes limits
    +#    set_locators:
    +#        set locators one-liner.
    +#"""
     
     import matplotlib as mpl
     import numpy as np
    diff --git a/docs/_modules/tp/settings.html b/docs/_modules/tp/settings.html
    index b8e9e84..d987a33 100644
    --- a/docs/_modules/tp/settings.html
    +++ b/docs/_modules/tp/settings.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -81,64 +81,65 @@

    Source code for tp.settings

     Custom defaults can be set by saving a copy of tprc.yaml (found in the
     main ThermoParser directory) to ``~/.config/tprc.yaml`` and editing
     that.
    -
    -Functions
    ----------
    -
    -    style:
    -        default style sheet.
    -    large_style:
    -        style sheet for large axes.
    -    locator:
    -        default tick locators.
    -
    -
    -    to_tp:
    -        convert names to tp conventions.
    -    to_amset:
    -        convert names to amset conventions.
    -    to_boltztrap:
    -        convert names to boltztrap conventions.
    -    to_phono3py:
    -        convert names to phono3py conventions.
    -
    -
    -    conversions:
    -        default unit conversions.
    -    amset_conversions:
    -        unit conversions.
    -    boltztrap_conversions:
    -        unit conversions.
    -    phonopy_conversions:
    -        unit conversions.
    -    phono3py_conversions:
    -        unit conversions.
    -
    -
    -    units:
    -        default units used.
    -    dimensions:
    -        dimensions of each variable.
    -    boltztrap_dimensions:
    -        updated dimensions for BoltzTraP.
    -
    -    labels:
    -        default axis labels.
    -    inverted_labels:
    -        default labels for a dos-style axis.
    -    large_labels:
    -        default labels for a large axis.
    -    long_labels:
    -        list of long axis labels.
    -    medium_labels:
    -        list of slightly abbreviated axis labels.
    -    short_labels:
    -        list of fully contracted axis labels.
    -
    -    get_workers:
    -        number of workers for parallelisation
     """
     
    +#Functions
    +#---------
    +#
    +#    style:
    +#        default style sheet.
    +#    large_style:
    +#        style sheet for large axes.
    +#    locator:
    +#        default tick locators.
    +#
    +#
    +#    to_tp:
    +#        convert names to tp conventions.
    +#    to_amset:
    +#        convert names to amset conventions.
    +#    to_boltztrap:
    +#        convert names to boltztrap conventions.
    +#    to_phono3py:
    +#        convert names to phono3py conventions.
    +#
    +#
    +#    conversions:
    +#        default unit conversions.
    +#    amset_conversions:
    +#        unit conversions.
    +#    boltztrap_conversions:
    +#        unit conversions.
    +#    phonopy_conversions:
    +#        unit conversions.
    +#    phono3py_conversions:
    +#        unit conversions.
    +#
    +#
    +#    units:
    +#        default units used.
    +#    dimensions:
    +#        dimensions of each variable.
    +#    boltztrap_dimensions:
    +#        updated dimensions for BoltzTraP.
    +#
    +#    labels:
    +#        default axis labels.
    +#    inverted_labels:
    +#        default labels for a dos-style axis.
    +#    large_labels:
    +#        default labels for a large axis.
    +#    long_labels:
    +#        list of long axis labels.
    +#    medium_labels:
    +#        list of slightly abbreviated axis labels.
    +#    short_labels:
    +#        list of fully contracted axis labels.
    +#
    +#    get_workers:
    +#        number of workers for parallelisation
    +#"""
    +
     import os
     import warnings
     import yaml
    diff --git a/docs/_modules/tp/setup/vasp.html b/docs/_modules/tp/setup/vasp.html
    index 6981e14..a8c8154 100644
    --- a/docs/_modules/tp/setup/vasp.html
    +++ b/docs/_modules/tp/setup/vasp.html
    @@ -44,7 +44,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -73,18 +73,18 @@

    Source code for tp.setup.vasp

    -"""Helps set up VASP calculations.
    -
    -Functions
    ----------
    -
    -    gen_ibz
    -        generate irreducible kpoints
    -    get_kpar
    -        gives kpar suggestions based on kpoints
    -    get_kpoints
    -        generates kpoints file including zero-weighted kpoints
    -"""
    +"""Helps set up VASP calculations."""
    +
    +#Functions
    +#---------
    +#
    +#    gen_ibz
    +#        generate irreducible kpoints
    +#    get_kpar
    +#        gives kpar suggestions based on kpoints
    +#    get_kpoints
    +#        generates kpoints file including zero-weighted kpoints
    +#"""
     
     import numpy as np
     import pymatgen as pmg
    diff --git a/docs/_sources/contents.rst.txt b/docs/_sources/contents.rst.txt
    index 958f2c2..0f47ad7 100644
    --- a/docs/_sources/contents.rst.txt
    +++ b/docs/_sources/contents.rst.txt
    @@ -12,7 +12,7 @@ ThermoParser
        Gallery 
        Tutorials 
        Introduction 
    -   Python Package 
    +   Python API 
     
     Indices and tables
     ==================
    diff --git a/docs/avg-rates.html b/docs/avg-rates.html
    index 2110f81..4c01e58 100644
    --- a/docs/avg-rates.html
    +++ b/docs/avg-rates.html
    @@ -56,7 +56,7 @@
     
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • diff --git a/docs/contents.html b/docs/contents.html index c859f7e..dc0aef9 100644 --- a/docs/contents.html +++ b/docs/contents.html @@ -45,7 +45,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -92,7 +92,7 @@

    ThermoParserContributors
  • License
  • Requirements
  • -
  • Python Package
  • diff --git a/docs/gallery.html b/docs/gallery.html index 749a7af..3508a43 100644 --- a/docs/gallery.html +++ b/docs/gallery.html @@ -56,7 +56,7 @@
  • Contributors
  • License
  • Requirements
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  • Python Package
  • +
  • Python API
  • diff --git a/docs/genindex.html b/docs/genindex.html index dc82014..421f6ad 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -44,7 +44,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • diff --git a/docs/heatmaps.html b/docs/heatmaps.html index 3bbcbf3..08770fd 100644 --- a/docs/heatmaps.html +++ b/docs/heatmaps.html @@ -56,7 +56,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • diff --git a/docs/index.html b/docs/index.html index 96fefa0..40ccaf0 100644 --- a/docs/index.html +++ b/docs/index.html @@ -49,7 +49,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
  • +
  • Python API
  • @@ -89,7 +89,9 @@ |____________________________________:_______________________/____________:_____/
    -The travis-ci badge +The build status badge +The tests status badge +The docs status badge

    ThermoParser is a toolkit used to simplify the analysis of data produced by specialist materials science codes, centred around thermoelectrics, but also useful for anything pertaining to electronic diff --git a/docs/modules.html b/docs/modules.html index a251cd2..d908133 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -46,7 +46,7 @@

  • Contributors
  • License
  • Requirements
  • -
  • Python Package diff --git a/docs/py-modindex.html b/docs/py-modindex.html index 10a8808..af4b9a4 100644 --- a/docs/py-modindex.html +++ b/docs/py-modindex.html @@ -47,7 +47,7 @@
  • Contributors
  • License
  • Requirements
  • -
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  • +
  • Python API
  • diff --git a/docs/search.html b/docs/search.html index edd2f80..cc22fdd 100644 --- a/docs/search.html +++ b/docs/search.html @@ -47,7 +47,7 @@
  • Contributors
  • License
  • Requirements
  • -
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\ No newline at end of file diff --git a/docs/src/contents.rst b/docs/src/contents.rst index 958f2c2..0f47ad7 100644 --- a/docs/src/contents.rst +++ b/docs/src/contents.rst @@ -12,7 +12,7 @@ ThermoParser Gallery Tutorials Introduction - Python Package + Python API Indices and tables ================== diff --git a/docs/tp.axes.html b/docs/tp.axes.html index 33126d3..2ae1d72 100644 --- a/docs/tp.axes.html +++ b/docs/tp.axes.html @@ -46,7 +46,7 @@
  • Contributors
  • License
  • Requirements
  • -
  • Python Package
      +
    • Python API
      • tp package
        • Module contents
        • Subpackages
            @@ -111,14 +111,6 @@

            tp.axes package -

            Modules

            -
            -

            small

            -

            large

            -

            legend

            -
            -

            Submodules

            @@ -129,24 +121,6 @@

            Submodules -

            Functions

            -
            -

            one

            -

            one_colourbar

            -

            one_dos

            -

            one_dos_colourbar

            -

            two_h

            -

            two_h_colourbars

            -

            two_v

            -

            two_v_colourbars

            -

            three_h

            -

            three_h_colourbars

            -

            three_square

            -

            three_square_colourbars

            -

            four_square

            -

            four_square_colourbars

            -
            tp.axes.small.four_square(style=[])[source]
            @@ -421,7 +395,6 @@

            Functions

            tp.axes.large module

            @@ -430,24 +403,6 @@

            Functions -

            Functions

            -
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            one

            -

            one_colourbar

            -

            one_dos

            -

            one_dos_colourbar

            -

            two_h

            -

            two_h_colourbars

            -

            two_v

            -

            two_v_colourbars

            -

            three_h

            -

            three_h_colourbars

            -

            three_square

            -

            three_square_colourbars

            -

            four_square

            -

            four_square_colourbars

            -
            tp.axes.large.four_square(style=[])[source]
            @@ -722,23 +677,10 @@

            Functions

            tp.axes.legend module

            Functions for dealing with legends.

            -
            -

            Functions

            -
            -
            -
            consolidate

            combine legends.

            -
            -
            add_add_legend

            add add_legend function.

            -
            -
            alphabetise

            alphabetises or enumerates axes.

            -
            -
            -
            tp.axes.legend.add_add_legend(ax, locations, names, defloc)[source]
            @@ -824,7 +766,6 @@

            FunctionsContributors
          • License
          • Requirements
          • -
          • Python Package
              +
            • Python API
              • tp package
                • Module contents
                • Subpackages
                    @@ -96,18 +96,7 @@

                    tp.cli package

                    Module contents

                    -

                    Provides CLI.

                    -
                    -

                    Modules

                    -
                    -
                    -
                    cli

                    Command line interface functions

                    -
                    -
                    options

                    Option groups for cli functions.

                    -
                    -
                    -
                    -
                    +

                    Provides a command-line interface.

                    Submodules

                    @@ -115,113 +104,10 @@

                    Submodules

                    tp.cli.cli module

                    Provides a command line interface.

                    -
                    -

                    Functions

                    -
                    -
                    -
                    tp
                    -
                    gen
                    -
                    kpar

                    suggest kpar ignoring zero-weighted k-points.

                    -
                    -
                    kpoints

                    generate zero-weighted KPOINTS file.

                    -
                    -
                    -
                    -
                    get
                    -
                    amset

                    get specific data from amset transport json or mesh h5.

                    -
                    -
                    occupation

                    get charge carrier occupation

                    -
                    -
                    boltztrap

                    get specific data from tp boltztrap hdf5.

                    -
                    -
                    phono3py

                    get specific data from phono3py kappa hdf5.

                    -
                    -
                    zt

                    get zt from an electronic and a phononic file.

                    -
                    -
                    -
                    -
                    run
                    -
                    boltztrap

                    efficient boltztrap runner to hdf5.

                    -
                    -
                    -
                    -
                    save
                    -
                    cumkappa

                    save cumulative kappa data to dat.

                    -
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                    kappa

                    save lattice thermal conductivity to dat.

                    -
                    -
                    zt

                    save zt to hdf5.

                    -
                    -
                    -
                    -
                    plot
                    -
                    avg_rates

                    plot scattering rates against temperature and doping.

                    -
                    -
                    cumkappa

                    plot cumulative kappa against frequency or mfp.

                    -
                    -
                    dos

                    plot phonon DoS.

                    -
                    -
                    kappa

                    plot thermal conductivity against temperature.

                    -
                    -
                    kappa_target

                    plot target lattice thermal conductivity heatmap.

                    -
                    -
                    phonons

                    plot phonon dispersion(s) (and optional DoS).

                    -
                    -
                    transport

                    plot transport properties.

                    -
                    -
                    waterfall

                    plot scatter plots by band and q-point.

                    -
                    -
                    wideband

                    plot broadened phonon dispersion.

                    -
                    -
                    ztmap

                    plot zt or pf against temperature and doping.

                    -
                    -
                    ztdiff

                    plot zt or pf difference against temperature and doping.

                    -
                    -
                    -
                    -
                    -
                    -
                    -
                    -

                    tp.cli.options module

                    Provides groups of options to streamline the CLI

                    -
                    -

                    Functions

                    -
                    -
                    -
                    direction_function:

                    function for picking the –direction (-d).

                    -
                    -
                    doping_type_option:

                    function for picking the doping –type (-t).

                    -
                    -
                    doping_function:

                    function for picking the doping –concentration (-n).

                    -
                    -
                    dos_function:

                    function for setting DoS formatting.

                    -
                    -
                    inputs_function:

                    function for picking the input file(s) argument.

                    -
                    -
                    interpolate_options:

                    function for setting interpolation options.

                    -
                    -
                    kpoints_options:

                    function for handling KPOINTS files.

                    -
                    -
                    legend_options:

                    function for formatting legends.

                    -
                    -
                    line_options:

                    function for formatting line plots.

                    -
                    -
                    fill_options:

                    function for formatting fillable line plots.

                    -
                    -
                    plot_io_function:

                    function for formatting plot outputs.

                    -
                    -
                    temperature_option:

                    function for picking the –temperature (-t).

                    -
                    -
                    verbose_option:

                    function for increasing the verbosity.

                    -
                    -
                    axes_limit_function

                    function for setting the axis limits.

                    -
                    -
                    -
                    tp.cli.options.axes_limit_function(multiple=False, c=False)[source]
                    @@ -509,7 +395,6 @@

                    FunctionsContributors
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                  • diff --git a/docs/tutorial-02.html b/docs/tutorial-02.html index 28ae559..bbda1c6 100644 --- a/docs/tutorial-02.html +++ b/docs/tutorial-02.html @@ -63,7 +63,7 @@
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        diff --git a/docs/tutorial-05.html b/docs/tutorial-05.html index 19b44f6..a973265 100644 --- a/docs/tutorial-05.html +++ b/docs/tutorial-05.html @@ -62,7 +62,7 @@
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      diff --git a/docs/tutorial-06.html b/docs/tutorial-06.html index 3ae1a53..c8e6135 100644 --- a/docs/tutorial-06.html +++ b/docs/tutorial-06.html @@ -60,7 +60,7 @@
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    diff --git a/docs/tutorials.html b/docs/tutorials.html index 7bea98e..9f13085 100644 --- a/docs/tutorials.html +++ b/docs/tutorials.html @@ -56,7 +56,7 @@
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  • diff --git a/docs/waterfalls.html b/docs/waterfalls.html index 87d0575..1a31d24 100644 --- a/docs/waterfalls.html +++ b/docs/waterfalls.html @@ -56,7 +56,7 @@
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  • diff --git a/tp/__init__.py b/tp/__init__.py index cb06c4e..ea1758b 100644 --- a/tp/__init__.py +++ b/tp/__init__.py @@ -1,13 +1,13 @@ -"""Everything. +"""A package for postprocessings transport calculations.""" -Modules -------- - - calculate - tools for calculating derived properties and interpolating - settings - default values and metadata -""" +#Modules +#------- +# +# calculate +# tools for calculating derived properties and interpolating +# settings +# default values and metadata +#""" def docstring_replace(**kwargs): def d(f): diff --git a/tp/axes/__init__.py b/tp/axes/__init__.py index da0ab0a..b32b9f6 100644 --- a/tp/axes/__init__.py +++ b/tp/axes/__init__.py @@ -14,15 +14,15 @@ presentations, posters and non-columnated text. legend is for legend handling, which is primarily used internally but may be useful if you make your own axes from scratch. - -Modules -------- - - small - - large - - legend """ +#Modules +#------- +# +# small +# +# large +# +# legend +#""" from . import small, large, legend diff --git a/tp/axes/large.py b/tp/axes/large.py index c7323b8..f7cead2 100644 --- a/tp/axes/large.py +++ b/tp/axes/large.py @@ -4,39 +4,40 @@ axes and an add_legend function. The legend function comes with a choice of positions and takes normal ax.legend arguments. Drawing large figures is significantly slower than small ones. - -Functions ---------- - - one - - one_colourbar - - one_dos - - one_dos_colourbar - - two_h - - two_h_colourbars - - two_v - - two_v_colourbars - - three_h - - three_h_colourbars - - three_square - - three_square_colourbars - - four_square - - four_square_colourbars """ +#Functions +#--------- +# +# one +# +# one_colourbar +# +# one_dos +# +# one_dos_colourbar +# +# two_h +# +# two_h_colourbars +# +# two_v +# +# two_v_colourbars +# +# three_h +# +# three_h_colourbars +# +# three_square +# +# three_square_colourbars +# +# four_square +# +# four_square_colourbars +#""" + import matplotlib.pyplot as plt from matplotlib.gridspec import GridSpec import tp diff --git a/tp/axes/legend.py b/tp/axes/legend.py index a6284d2..f3bbf46 100644 --- a/tp/axes/legend.py +++ b/tp/axes/legend.py @@ -1,15 +1,15 @@ -"""Functions for dealing with legends. - -Functions ---------- - - consolidate - combine legends. - add_add_legend - add add_legend function. - alphabetise - alphabetises or enumerates axes. -""" +"""Functions for dealing with legends.""" + +#Functions +#--------- +# +# consolidate +# combine legends. +# add_add_legend +# add add_legend function. +# alphabetise +# alphabetises or enumerates axes. +#""" import numpy as np import tp diff --git a/tp/axes/small.py b/tp/axes/small.py index 00c9bf3..1198055 100644 --- a/tp/axes/small.py +++ b/tp/axes/small.py @@ -3,39 +3,40 @@ Each function returns a figure, a set of axes or an array of sets of axes and an add_legend function. The legend function comes with a choice of positions and takes normal ax.legend arguments. - -Functions ---------- - - one - - one_colourbar - - one_dos - - one_dos_colourbar - - two_h - - two_h_colourbars - - two_v - - two_v_colourbars - - three_h - - three_h_colourbars - - three_square - - three_square_colourbars - - four_square - - four_square_colourbars """ +#Functions +#--------- +# +# one +# +# one_colourbar +# +# one_dos +# +# one_dos_colourbar +# +# two_h +# +# two_h_colourbars +# +# two_v +# +# two_v_colourbars +# +# three_h +# +# three_h_colourbars +# +# three_square +# +# three_square_colourbars +# +# four_square +# +# four_square_colourbars +#""" + import matplotlib.pyplot as plt from matplotlib.gridspec import GridSpec import tp diff --git a/tp/calculate.py b/tp/calculate.py index 2e76cd6..4490db5 100644 --- a/tp/calculate.py +++ b/tp/calculate.py @@ -1,50 +1,51 @@ -"""Calculates stuff. +"""Calculates quantities used in other modules. Uses tp units by default, but can read the tprc.yaml to customise. - -Functions ---------- - - cumulate: - sorts and cumulates. - gaussian: - gaussian distribution of height 1. - lorentzian: - area conserved lorentzian distribution. - lifetime: - particle lifetime. - mfp: - particle mean free path. - fd_occupation: - fermion occupation. - be_occupation: - boson occupation. - dfdde: - derivative of the Fermi-Dirac distribution. - thermal_conductivity: - total thermal conductivity. - power_factor: - power factor. - zt: - ZT. - kl: - lattice thermal conductivity for target ZT. - - power_factor_fromdict: - adds power factor to dictionary. - zt_fromdict: - adds zt to dictionary. - kl_fromdict: - adds lattice thermal conductivity for target ZT to dictionary. - - to_tp: - converts quantities to tp defaults from tprc.yaml. - from_tp: - converts quantities from tp defaults from tprc.yaml. - interpolate: - shrinks to smallest data size and interpolates. """ +#Functions +#--------- +# +# cumulate: +# sorts and cumulates. +# gaussian: +# gaussian distribution of height 1. +# lorentzian: +# area conserved lorentzian distribution. +# lifetime: +# particle lifetime. +# mfp: +# particle mean free path. +# fd_occupation: +# fermion occupation. +# be_occupation: +# boson occupation. +# dfdde: +# derivative of the Fermi-Dirac distribution. +# thermal_conductivity: +# total thermal conductivity. +# power_factor: +# power factor. +# zt: +# ZT. +# kl: +# lattice thermal conductivity for target ZT. +# +# power_factor_fromdict: +# adds power factor to dictionary. +# zt_fromdict: +# adds zt to dictionary. +# kl_fromdict: +# adds lattice thermal conductivity for target ZT to dictionary. +# +# to_tp: +# converts quantities to tp defaults from tprc.yaml. +# from_tp: +# converts quantities from tp defaults from tprc.yaml. +# interpolate: +# shrinks to smallest data size and interpolates. +#""" + import numpy as np import tp from scipy.constants import physical_constants diff --git a/tp/cli/__init__.py b/tp/cli/__init__.py index f1d6930..dec87e0 100644 --- a/tp/cli/__init__.py +++ b/tp/cli/__init__.py @@ -1,12 +1,12 @@ -"""Provides CLI. +"""Provides a command-line interface.""" -Modules -------- - - cli - Command line interface functions - options - Option groups for cli functions. -""" +#Modules +#------- +# +# cli +# Command line interface functions +# options +# Option groups for cli functions. +#""" from . import cli, options diff --git a/tp/cli/cli.py b/tp/cli/cli.py index 927ab38..08925d2 100644 --- a/tp/cli/cli.py +++ b/tp/cli/cli.py @@ -1,59 +1,59 @@ -"""Provides a command line interface. - -Functions ---------- - - tp - gen - kpar - suggest kpar ignoring zero-weighted k-points. - kpoints - generate zero-weighted KPOINTS file. - get - amset - get specific data from amset transport json or mesh h5. - occupation - get charge carrier occupation - boltztrap - get specific data from tp boltztrap hdf5. - phono3py - get specific data from phono3py kappa hdf5. - zt - get zt from an electronic and a phononic file. - run - boltztrap - efficient boltztrap runner to hdf5. - save - cumkappa - save cumulative kappa data to dat. - kappa - save lattice thermal conductivity to dat. - zt - save zt to hdf5. - plot - avg_rates - plot scattering rates against temperature and doping. - cumkappa - plot cumulative kappa against frequency or mfp. - dos - plot phonon DoS. - kappa - plot thermal conductivity against temperature. - kappa_target - plot target lattice thermal conductivity heatmap. - phonons - plot phonon dispersion(s) (and optional DoS). - transport - plot transport properties. - waterfall - plot scatter plots by band and q-point. - wideband - plot broadened phonon dispersion. - ztmap - plot zt or pf against temperature and doping. - ztdiff - plot zt or pf difference against temperature and doping. -""" +"""Provides a command line interface.""" + +#Functions +#--------- +# +# tp +# gen +# kpar +# suggest kpar ignoring zero-weighted k-points. +# kpoints +# generate zero-weighted KPOINTS file. +# get +# amset +# get specific data from amset transport json or mesh h5. +# occupation +# get charge carrier occupation +# boltztrap +# get specific data from tp boltztrap hdf5. +# phono3py +# get specific data from phono3py kappa hdf5. +# zt +# get zt from an electronic and a phononic file. +# run +# boltztrap +# efficient boltztrap runner to hdf5. +# save +# cumkappa +# save cumulative kappa data to dat. +# kappa +# save lattice thermal conductivity to dat. +# zt +# save zt to hdf5. +# plot +# avg_rates +# plot scattering rates against temperature and doping. +# cumkappa +# plot cumulative kappa against frequency or mfp. +# dos +# plot phonon DoS. +# kappa +# plot thermal conductivity against temperature. +# kappa_target +# plot target lattice thermal conductivity heatmap. +# phonons +# plot phonon dispersion(s) (and optional DoS). +# transport +# plot transport properties. +# waterfall +# plot scatter plots by band and q-point. +# wideband +# plot broadened phonon dispersion. +# ztmap +# plot zt or pf against temperature and doping. +# ztdiff +# plot zt or pf difference against temperature and doping. +#""" import click import matplotlib as mpl diff --git a/tp/cli/options.py b/tp/cli/options.py index 42fa18f..179c615 100644 --- a/tp/cli/options.py +++ b/tp/cli/options.py @@ -1,37 +1,37 @@ -"""Provides groups of options to streamline the CLI - -Functions ---------- - - direction_function: - function for picking the --direction (-d). - doping_type_option: - function for picking the doping --type (-t). - doping_function: - function for picking the doping --concentration (-n). - dos_function: - function for setting DoS formatting. - inputs_function: - function for picking the input file(s) argument. - interpolate_options: - function for setting interpolation options. - kpoints_options: - function for handling KPOINTS files. - legend_options: - function for formatting legends. - line_options: - function for formatting line plots. - fill_options: - function for formatting fillable line plots. - plot_io_function: - function for formatting plot outputs. - temperature_option: - function for picking the --temperature (-t). - verbose_option: - function for increasing the verbosity. - axes_limit_function - function for setting the axis limits. -""" +"""Provides groups of options to streamline the CLI""" + +#Functions +#--------- +# +# direction_function: +# function for picking the --direction (-d). +# doping_type_option: +# function for picking the doping --type (-t). +# doping_function: +# function for picking the doping --concentration (-n). +# dos_function: +# function for setting DoS formatting. +# inputs_function: +# function for picking the input file(s) argument. +# interpolate_options: +# function for setting interpolation options. +# kpoints_options: +# function for handling KPOINTS files. +# legend_options: +# function for formatting legends. +# line_options: +# function for formatting line plots. +# fill_options: +# function for formatting fillable line plots. +# plot_io_function: +# function for formatting plot outputs. +# temperature_option: +# function for picking the --temperature (-t). +# verbose_option: +# function for increasing the verbosity. +# axes_limit_function +# function for setting the axis limits. +#""" import click diff --git a/tp/data/__init__.py b/tp/data/__init__.py index 2749d11..847626b 100644 --- a/tp/data/__init__.py +++ b/tp/data/__init__.py @@ -1,16 +1,16 @@ -"""Data handling. +"""Data generation, loading and saving.""" -Modules -------- - - utilities - combining and resolving data by dependent variables. - load - loads data from specific codes. - run - runs specific codes (currently BoltzTraP). - save - saves data (currently hdf5). -""" +#Modules +#------- +# +# utilities +# combining and resolving data by dependent variables. +# load +# loads data from specific codes. +# run +# runs specific codes (currently BoltzTraP). +# save +# saves data (currently hdf5). +#""" from . import load, run, save, utilities diff --git a/tp/data/load.py b/tp/data/load.py index 70293d1..96e6efd 100644 --- a/tp/data/load.py +++ b/tp/data/load.py @@ -3,27 +3,28 @@ Loads data from codes into a dictionary, with units and array structures standardised. Also adds a ``meta`` subdictionary, which contains units, array dimensions and the data source. - -Functions ---------- - - amset: - from the amset transport json. - amset_mesh: - from the amset mesh h5. - boltztrap: - from the tp boltztrap hdf5. - phono3py: - from the phono3py kappa hdf5. - phonopy_dispersion: - from the phonopy or sumo band.yaml. - phonopy_dos: - from the phonopy projected_dos.dat. - - get_path: - gets high path from phonopy dispersion data. """ +#Functions +#--------- +# +# amset: +# from the amset transport json. +# amset_mesh: +# from the amset mesh h5. +# boltztrap: +# from the tp boltztrap hdf5. +# phono3py: +# from the phono3py kappa hdf5. +# phonopy_dispersion: +# from the phonopy or sumo band.yaml. +# phonopy_dos: +# from the phonopy projected_dos.dat. +# +# get_path: +# gets high path from phonopy dispersion data. +#""" + import numpy as np import tp from tp import settings diff --git a/tp/data/run.py b/tp/data/run.py index 8a3ad5b..81d760f 100644 --- a/tp/data/run.py +++ b/tp/data/run.py @@ -1,10 +1,10 @@ -"""Code running tools. +"""External code running tools.""" -Functions ---------- - - boltztrap -""" +#Functions +#--------- +# +# boltztrap +#""" import numpy as np import shutil diff --git a/tp/data/save.py b/tp/data/save.py index 53a4222..c72236d 100644 --- a/tp/data/save.py +++ b/tp/data/save.py @@ -1,22 +1,22 @@ -"""Utilities to save data - -Functions ---------- - - phono3py: - save calculated properties to hdf5. - zt: - save zt to hdf5 and highlights to yaml. - kappa_target: - save kappa to hdf5. - cumkappa: - save cumkappa to text. - - hdf5: - save nested dictionaries to hdf5 (up to depth 3). - prompt: - prompt before overwriting input -""" +"""Utilities to save data.""" + +#Functions +#--------- +# +# phono3py: +# save calculated properties to hdf5. +# zt: +# save zt to hdf5 and highlights to yaml. +# kappa_target: +# save kappa to hdf5. +# cumkappa: +# save cumkappa to text. +# +# hdf5: +# save nested dictionaries to hdf5 (up to depth 3). +# prompt: +# prompt before overwriting input +#""" import h5py import numpy as np diff --git a/tp/data/utilities.py b/tp/data/utilities.py index d2f034f..4e491db 100644 --- a/tp/data/utilities.py +++ b/tp/data/utilities.py @@ -1,17 +1,18 @@ -"""Resolves quantities by temperature and/ or direction. +"""Utilities to manipulate data. Reads variables and selects specific conditions. Requires ['meta']['dimensions'] subdictionaries provided by tp load modules. - -Functions ---------- - - merge: - merge data from multiple files. - resolve: - selects data based on dependent variables. """ +#Functions +#--------- +# +# merge: +# merge data from multiple files. +# resolve: +# selects data based on dependent variables. +#""" + import numpy as np import warnings from copy import deepcopy diff --git a/tp/plot/__init__.py b/tp/plot/__init__.py index 24299f4..2277854 100644 --- a/tp/plot/__init__.py +++ b/tp/plot/__init__.py @@ -4,22 +4,23 @@ and data dictionaries as inputs, amoung other things; these are accompanied by ancillary scripts including formatting scripts and a module of colourmap generators. - -Modules -------- - - colour - colourmap generators and colour converters. - frequency - plots frequency on the x-axis. - heatmap - generic heatmap plotter and specific wrappers. - mfp - cumulative lattice thermal conductivitity vs. mean free path. - phonons - plots q-points on the x axis. - utilities - ancillary scripts. """ +#Modules +#------- +# +# colour +# colourmap generators and colour converters. +# frequency +# plots frequency on the x-axis. +# heatmap +# generic heatmap plotter and specific wrappers. +# mfp +# cumulative lattice thermal conductivitity vs. mean free path. +# phonons +# plots q-points on the x axis. +# utilities +# ancillary scripts. +#""" + from . import colour, frequency, heatmap, mfp, phonons, utilities diff --git a/tp/plot/colour.py b/tp/plot/colour.py index 09fd848..2297bef 100644 --- a/tp/plot/colour.py +++ b/tp/plot/colour.py @@ -1,23 +1,23 @@ -"""Colour scheme and colourmap generators. - -Functions ---------- - - linear: - linear between two colours. - uniform: - bigradient colourmap for higher contrast. - elbow: - like uniform, except one can chose the midpoint location. - highlight: - takes an existing map and highlights specific entries. - skelton: - rainbowy discreet colourmap. - - - hsb2rgb: - colour converter. -""" +"""Colour scheme and colourmap generators.""" + +#Functions +#--------- +# +# linear: +# linear between two colours. +# uniform: +# bigradient colourmap for higher contrast. +# elbow: +# like uniform, except one can chose the midpoint location. +# highlight: +# takes an existing map and highlights specific entries. +# skelton: +# rainbowy discreet colourmap. +# +# +# hsb2rgb: +# colour converter. +#""" from matplotlib.colors import ListedColormap, to_rgba import numpy as np diff --git a/tp/plot/frequency.py b/tp/plot/frequency.py index e1a0381..a5202a5 100644 --- a/tp/plot/frequency.py +++ b/tp/plot/frequency.py @@ -5,25 +5,26 @@ and a main argument, which determines if axes limits are set and sometimes how scaling is handled, which helps if plotting multiple quantities on the same axes. - -Functions ---------- - - add_dos: - phonon dos. - add_cum_kappa: - cumulative kappa vs frequency. - add_waterfall: - scatter plots of various values. - add_projected_waterfall: - waterfall, but with a second quantity projected. - add_density: - density of phonon modes for a property vs frequency. - - format_waterfall: - formatting for the waterfall and density plots. """ +#Functions +#--------- +# +# add_dos: +# phonon dos. +# add_cum_kappa: +# cumulative kappa vs frequency. +# add_waterfall: +# scatter plots of various values. +# add_projected_waterfall: +# waterfall, but with a second quantity projected. +# add_density: +# density of phonon modes for a property vs frequency. +# +# format_waterfall: +# formatting for the waterfall and density plots. +#""" + import matplotlib as mpl import matplotlib.pyplot as plt import numpy as np diff --git a/tp/plot/heatmap.py b/tp/plot/heatmap.py index 9f091be..96b162d 100644 --- a/tp/plot/heatmap.py +++ b/tp/plot/heatmap.py @@ -3,24 +3,25 @@ ``add_heatmap`` is a base function, which handles axes limits, colourbar formatting and extra colourmap options compared to ``matplotlib.pyplot.pcolormesh``. The other functions plot specific quantites using this function. - -Functions ---------- - - add_heatmap: - heatmap. - add_pfmap: - power factor vs temperature and carrier concentration. - add_pfdiff: - power factor difference vs temperature and carrier concentration. - add_ztmap: - ZT vs temperature and carrier concentration. - add_ztdiff: - ZT difference vs temperature and carrier concentration. - add_kappa_target: - kappa_l needed to reach a given ZT. """ +#Functions +#--------- +# +# add_heatmap: +# heatmap. +# add_pfmap: +# power factor vs temperature and carrier concentration. +# add_pfdiff: +# power factor difference vs temperature and carrier concentration. +# add_ztmap: +# ZT vs temperature and carrier concentration. +# add_ztdiff: +# ZT difference vs temperature and carrier concentration. +# add_kappa_target: +# kappa_l needed to reach a given ZT. +#""" + from copy import copy import matplotlib as mpl import matplotlib.pyplot as plt diff --git a/tp/plot/mfp.py b/tp/plot/mfp.py index c6da667..95ce434 100644 --- a/tp/plot/mfp.py +++ b/tp/plot/mfp.py @@ -1,14 +1,14 @@ -"""Function for plotting mean free path on the x-axis. - -Functions ---------- - - add_cum_kappa: - cumulative kappa vs mean free path. - - add_markers: - add markers lines to a linear plot. -""" +"""Function for plotting mean free path on the x-axis.""" + +#Functions +#--------- +# +# add_cum_kappa: +# cumulative kappa vs mean free path. +# +# add_markers: +# add markers lines to a linear plot. +#""" import matplotlib as mpl import matplotlib.pyplot as plt diff --git a/tp/plot/phonons.py b/tp/plot/phonons.py index b3bd545..2c7f693 100644 --- a/tp/plot/phonons.py +++ b/tp/plot/phonons.py @@ -2,32 +2,33 @@ Contains the traditional phonon dispersion plotter, as well as various ways of projecting other quantitites onto a high-symmetry path. - -Functions ---------- - - add_dispersion: - phonon dispersion. - add_multi: - phonon dispersions. - add_alt_dispersion: - phono3py quantity against high symmetry path. - add_projected_dispersion: - phonon dispersion with phono3py quantity on colour axis. - add_alt_projected_dispersion: - alt_dispersion + projection. - add_wideband: - phonon dispersion broadened according to scattering. - - get_equivalent_qpoint: - converts phonopy to phono3py qpoints. - - formatting: - formatting axes. - tile_properties: - tiling properties semi-intelligently. """ +#Functions +#--------- +# +# add_dispersion: +# phonon dispersion. +# add_multi: +# phonon dispersions. +# add_alt_dispersion: +# phono3py quantity against high symmetry path. +# add_projected_dispersion: +# phonon dispersion with phono3py quantity on colour axis. +# add_alt_projected_dispersion: +# alt_dispersion + projection. +# add_wideband: +# phonon dispersion broadened according to scattering. +# +# get_equivalent_qpoint: +# converts phonopy to phono3py qpoints. +# +# formatting: +# formatting axes. +# tile_properties: +# tiling properties semi-intelligently. +#""" + import matplotlib as mpl import matplotlib.pyplot as plt import numpy as np diff --git a/tp/plot/utilities.py b/tp/plot/utilities.py index ebfe2a2..16539d0 100644 --- a/tp/plot/utilities.py +++ b/tp/plot/utilities.py @@ -1,17 +1,17 @@ -"""Utilities to aid the plotting scripts. - -Functions ---------- - - colour_scale: - sorts colour limits and colourbar format. - parse_colours - returns a colour map from a range of input types. - scale_to_axis - scales data to axes limits - set_locators: - set locators one-liner. -""" +"""Utilities to aid the plotting scripts.""" + +#Functions +#--------- +# +# colour_scale: +# sorts colour limits and colourbar format. +# parse_colours +# returns a colour map from a range of input types. +# scale_to_axis +# scales data to axes limits +# set_locators: +# set locators one-liner. +#""" import matplotlib as mpl import numpy as np diff --git a/tp/settings.py b/tp/settings.py index 14a3a70..06f115f 100644 --- a/tp/settings.py +++ b/tp/settings.py @@ -6,64 +6,65 @@ Custom defaults can be set by saving a copy of tprc.yaml (found in the main ThermoParser directory) to ``~/.config/tprc.yaml`` and editing that. - -Functions ---------- - - style: - default style sheet. - large_style: - style sheet for large axes. - locator: - default tick locators. - - - to_tp: - convert names to tp conventions. - to_amset: - convert names to amset conventions. - to_boltztrap: - convert names to boltztrap conventions. - to_phono3py: - convert names to phono3py conventions. - - - conversions: - default unit conversions. - amset_conversions: - unit conversions. - boltztrap_conversions: - unit conversions. - phonopy_conversions: - unit conversions. - phono3py_conversions: - unit conversions. - - - units: - default units used. - dimensions: - dimensions of each variable. - boltztrap_dimensions: - updated dimensions for BoltzTraP. - - labels: - default axis labels. - inverted_labels: - default labels for a dos-style axis. - large_labels: - default labels for a large axis. - long_labels: - list of long axis labels. - medium_labels: - list of slightly abbreviated axis labels. - short_labels: - list of fully contracted axis labels. - - get_workers: - number of workers for parallelisation """ +#Functions +#--------- +# +# style: +# default style sheet. +# large_style: +# style sheet for large axes. +# locator: +# default tick locators. +# +# +# to_tp: +# convert names to tp conventions. +# to_amset: +# convert names to amset conventions. +# to_boltztrap: +# convert names to boltztrap conventions. +# to_phono3py: +# convert names to phono3py conventions. +# +# +# conversions: +# default unit conversions. +# amset_conversions: +# unit conversions. +# boltztrap_conversions: +# unit conversions. +# phonopy_conversions: +# unit conversions. +# phono3py_conversions: +# unit conversions. +# +# +# units: +# default units used. +# dimensions: +# dimensions of each variable. +# boltztrap_dimensions: +# updated dimensions for BoltzTraP. +# +# labels: +# default axis labels. +# inverted_labels: +# default labels for a dos-style axis. +# large_labels: +# default labels for a large axis. +# long_labels: +# list of long axis labels. +# medium_labels: +# list of slightly abbreviated axis labels. +# short_labels: +# list of fully contracted axis labels. +# +# get_workers: +# number of workers for parallelisation +#""" + import os import warnings import yaml diff --git a/tp/setup/__init__.py b/tp/setup/__init__.py index da300af..ed1d980 100644 --- a/tp/setup/__init__.py +++ b/tp/setup/__init__.py @@ -1,10 +1,10 @@ -"""Tools for setting up calculations and inputs +"""Tools for setting up calculations and inputs.""" -Modules -------- - - vasp - currently contains KPOINTS generators -""" +#Modules +#------- +# +# vasp +# currently contains KPOINTS generators +#""" from . import vasp diff --git a/tp/setup/vasp.py b/tp/setup/vasp.py index d5d421c..5b58b72 100644 --- a/tp/setup/vasp.py +++ b/tp/setup/vasp.py @@ -1,15 +1,15 @@ -"""Helps set up VASP calculations. - -Functions ---------- - - gen_ibz - generate irreducible kpoints - get_kpar - gives kpar suggestions based on kpoints - get_kpoints - generates kpoints file including zero-weighted kpoints -""" +"""Helps set up VASP calculations.""" + +#Functions +#--------- +# +# gen_ibz +# generate irreducible kpoints +# get_kpar +# gives kpar suggestions based on kpoints +# get_kpoints +# generates kpoints file including zero-weighted kpoints +#""" import numpy as np import pymatgen as pmg