pygaps 1.5.0

1.5.0 (2019-03-12)

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.

1.4.0 (2018-11-10)

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.

1.3.0 (2018-08-13)

Features:

• Added an excel import which can take Micromeritics or Belsorp report (.xls) files. Micromeritics code was taken from the official python repo.

• 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 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 (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

1.2.0 (2018-02-19)

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, 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 (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

1.1.1 (2018-02-11)

Features:

• Allowed for branch selection for isosteric heat and fixed an error where this was an 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

1.1.0 (2018-01-24)

• Automatic travis deployment to PyPI

• Improved enthalpy modelling for initial enthalpy determination

• Improved documentation

1.0.1 (2018-01-08)

• Fixed wrong value of polarizability for nitrogen in database

• Added a check for initial enthalpy when the isotherm is measured in supercritical mode

1.0.0 (2018-01-01)

• Improved unit management by adding a unit/basis for both the adsorbent (ex: amount adsorbed per g, kg or cm3 of material are all valid) and loading (ex: mmol, g, kg of gas adsorbed per amount of material are all valid)

• Separated isotherm models so that they can now be easily created by the used.

• Added new isotherm models: Toth, Jensen-Seaton, W-VST, FH-VST.

• Made creation of classes (Adsorbate/Sample/Isotherms) more intuitive.

• Many small fixes and improvements

0.9.3 (2017-10-24)

• Added unit_adsorbate and basis_loading as parameters for an isotherm, although they currently do not have any influence on data processing

0.9.2 (2017-10-24)

• Slightly changed json format for efficiency

0.9.1 (2017-10-23)

• Better examples

• Small fixes and improvements

0.9.0 (2017-10-20)

• Code is now in mostly working state.

• Manual and reference are built.

0.1.0 (2017-07-27)

• First release on PyPI.