Pygaps

------------------

New features:

* Added a function to get isotherms from the NIST ISODB,
``pygaps.load_nist_isotherm`` which takes the ISODB filename
as an argument.
* Added hexane as an adsorbate in the database.
* Isotherm adsorbate is now a pygaps.Adsorbate object and
can be accessed directly for all attributes
(only when available in the internal database, otherwise still a string).
* ModelIsotherms can now be saved and imported from JSON, CSV and Excel.
* Added a ``marker`` option to the ``plot_iso`` function
which acts similar to the ``color`` parameter and allows
simple selection of the marker style.
* Added three new isotherm models: Freundlich, Dubinin-Radushkevich and
Dubinin-Astakov. They can be used for fitting by specifying
`Freundlich`, `DR` or `DA` as the model, respectively.
* Faster performance of some models due to analytical calculations,
as well as more thorough testing
* Isotherm modelling backend is now more robust.
* Added an isotherm ``plot`` function to plot an individual isotherm.
* Added functions to import and export JSON files directly from a
file: ``isotherm_from_jsonf`` and ``isotherm_to_jsonf``.
* Added github issue templates.
* Removed some plotting styles.

Breaking changes:

* Deprecated and removed the MADIREL excel format.
* Renamed ``isosteric_heat`` functions as ``isosteric_enthalpy`` for
more correct nomenclature.
* Some model parameters have been renamed for consistency.

Bugfixes:

* REFPROP backend now correctly accessible
(it was previously impossible to activate).
* Fixed issue in excel import which could lead to
incorrect import.
* Some of the adsorbate values in the database were incorrect.
They have been now updated.
* Fixed secondary data not being automatically plotted
when ``print_info`` called.

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New features:

* Increased number of adsorbates available in pyGAPS to 40.
* New material characterisation functions: Dubinin-Radushkevich
(dr_plot) and Dubinin-Astakov (da_plot) plots.
* Added a new way to create an isotherm, from an two arrays of pressure
and loading (the old DataFrame method is still valid but changed:
check breaking changes).
* Made adsorbates searchable by a list of aliases rather than a single name.
* Exposed the CoolProp backend on adsorbate objects for convenience, it is
accessible through the adsorbate.backend property.
* Streamlined the internal database functions.
* Updated NIST json import to new format.
Cannot import multicomponent isotherms.
* Functions which generate matplotlib graphs now can take an Ax as parameter
(similar to behaviour of pandas) to plot on existing figures.
* Changed behaviour of ModelIsotherm.guess function to accept a list of
models to attempt to guess for.
* Added b-spline smoothing to output of dft fitting.

Breaking changes:

* The Sample class is now renamed as Material.
* Isotherm creation parameters have changed from 'sample_name', 'sample_batch'
and 't_exp' to 'material_name', 'material_batch' and 't_iso'.
* Backend database has been simplified. Many required fields are no longer
present and left to the discretion of the user.
* Several database functions have been renamed.
All functions switched: 'sample' -> 'material' and 'experiment' -> 'isotherm'.
* When passing a DataFrame for isotherm creation, it now has to be specified as
the parameter 'isotherm_data'.
* Isotherm unique ID is now generated on the fly (previously generated at
each isotherm modification). It also now takes into account only the
required parameters for each isotherm ( 'sample_name', 'sample_batch',
't_exp' and 'adsorbate') as well as the model name, if the
isotherm is a ModelIsotherm.
* Renamed Adsorbate.from_list() method to Adsorbate.find()

Bugfixes:

* Fixed issue in CSV import which read all values as strings (instead of floats/bools)
* Fixed an issue with Excel import of bools, as they were previously read as 1/0
* Fixed a bug where the automatic branch detection was not working when the
DataFrame passed had a non-standard index.
* Fixed not being able to call _repr_ on an isotherm.

------------------

New features:

* Added the GAB isotherm model

Bugfixes:

* Improved pore size distribution calculations to display cumulative pore
volume when called.
* Fixed the "all-nol" selection parameter for legend display in isotherm
graphs.

------------------

New features:

* Added an excel import which can take Micromeritics or
Belsorp report (.xls) files. Micromeritics code was
taken from the `official python repo <https://github.com/Micromeritics/micromeritics>`_.
* Added an import option which can read and import Belsorp
data (.DAT) files.
* Improved plotting functions to allow for more customisation
over how the graph looks.
* The extra arguments to print_info() are now passed to the plotting
function allowing for styles such as :issue:`8`.

Breaking changes:

* The unique isotherm ID is now generated only on a small subset of
properties instead of all isotherm properties.
* The isotherm 'other_properties' subdictionary has been removed.
Instead, all isotherm properties are now direct members of the
class.
* When plotting, isotherm branches are now defined as 'ads', 'des'
'all' (both branches) and 'all-nol' (both branches without
legend entry) instead of a list of branches.
* Plot types are now universal. Any property can be plotted
against any other property by specifying the x_data,
y1_data and y2_data.

Bugfixes:

* Fixed 'source' not being recognised as an isotherm field
* Re-worked plot_iso color selection to avoid errors (:issue:`10`)
* Re-worked plot_isp legend placement to ensure no overlap
* Added correct common name for ethylene, propylene, methanol
and ethanol in the database
* Renamed some model parameters for consistency
* A lot of typo fixes

------------------

New features:

* The plotting legend now works with any isotherm attribute specified
* Changed model parent class to print out model name when displayed
* Added Toth and Jensen-Seaton models to the IAST calculation
(spreading pressure is computed
numerically using scipy.integrate.quad, :issue:`7`)

Bugfixes:

* Fixed an issue where the returned IAST selectivity v pressure
data would not include all pressures
* Changed sqlite retrieval order to improve performance (:issue:`2`)
* Fixed an error where IAST vle data was plotted opposite to the graph axes
* Fixed a mistake in the Jensen-Seaton equation
* Fixed a mistake in the FH-VST equation

------------------

New features:

* Allowed for branch selection for isosteric heat and fixed
an error where this was an issue (:issue:`3`)

Bugfixes:

* Fixed an issue when plotting isotherms with and without
secondary data simultaneously
* Fixed error with magnitude of polarizability of adsorbate
from database in microporous PSD