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
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 @@
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
-
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 @@
|____________________________________:_______________________/____________:_____/
-
+
+
+
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
-
Python Package
+
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
-
Python Package
+
Python API
diff --git a/docs/searchindex.js b/docs/searchindex.js
index 2c298b8..d20dfc4 100644
--- a/docs/searchindex.js
+++ b/docs/searchindex.js
@@ -1 +1 @@
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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