mendeleev Changelog

Latest

  • Added mendeleev_number attribute to elements.
  • Added footnotes to the data documentation.

v0.4.0 (22-11-2017)

v0.3.6 (17-09-2017)

  • Added API documentation
  • Corrected the sphinx configuration
  • Updated the documentation

v0.3.5 (07-09-2017)

  • Added a module with functions to scrape data from ciaaw.org
  • Added new Element attributes, name_origin, uses and sources
  • Added new Element attributes related to the discovery: discoverers, discovery_location, discovery_year

v0.3.4 (28-06-2017)

  • Fixed python2.7 compatibility issue
  • Added double and triple bond covalent radii from Pyykko
  • Corrected minor error in the documentation
  • Replaced lazy loading with eager in db queries

v0.3.3 (16-05-2017)

  • Corrected the coordination of Br5+ ion in the ionic radii table

v0.3.2 (01-05-2017)

  • Added metallic_radius
  • Added Goldschmidt and geochemical classifications
  • Corrected the docs configuration
  • Added cas number attribute
  • Added atomic radii by Rahm et al.
  • Created a conda recipe
  • Added a citation information to the readme
  • Electronic configuration code was split into a separate module

v0.3.1 (25-01-2017)

  • Added new properties of isotopes: spin, g_factor, quadrupole_moment

v0.3.0 (09-01-2017)

  • Updates of the documentation and tutorials
  • Added radioactive isotope half-lifes

v0.2.17 (08-01-2017)

  • Extended the schema for isotopes with additional attributes and updated the values of abundancies, half lifes and mass uncertainties.
  • Updates to the tutorials and docs.

v0.2.16 (06-01-2017)

  • Corrected the radioactive attribute of Th, Pa and U elements.

v0.2.15 (02-01-2017)

  • Patched the sphinx configuration.

v0.2.14 (02-01-2017)

  • Patched typos in README.

v0.2.13 (01-01-2017)

  • Updated atomic weight with the newest IUPAC and CIAAW recommendations.
  • Added is_radioactive and is_monoisotopic attributes.
  • Updated the docs.

v0.2.12 (21-12-2016)

  • Got rid of the scipy dependency.

v0.2.11 (10-11-2016)

  • Updated the names and symbols of elements 113, 115, 117, 118.
  • Updated the docs.

v0.2.10 (18-10-2016)

  • Added the C6 coefficients from Gould and Bucko.
  • Added van der Waals radii from Alvarez.

v0.2.9 (16-10-2016)

  • Added a scale of electronegativities by Ghosh.

v0.2.8 (29-08-2016)

  • Updated the electron affinity of Pb and Co.
  • Updates of the docs.

v0.2.7 (02-04-2016)

  • Maintenance.

v0.2.6 (02-04-2016)

  • Mainly maintenance updates to docs, sphinx conf.py, setup.py, requirements.

v0.2.5 (02-04-2016)

Features added

  • Added calculation of Martynov and Batsanov scale of electronegativity in en_martynov_batsanov method in the Element class
  • Added abundance_crust and abundance_sea with element abundancies in the crust and seas
  • Added molcas_gv_color attribute with MOLCAS GV colors

Bugs fixed

  • Restored Python 3.x compatibility

v0.2.4 (05-02-2016)

Features added

  • Extended and corrected the documentation and Jupyter notebook tutorials on basic usage electronegativities, plotting and tables

Bugs fixed

  • Corrected raise to return when calling en_sanderson from electronegativity
  • Fixed and tested the formula for calculating the Li and Xue scale of electronegativity in en_lie-xue

v0.2.3 (27-01-2016)

Features added

  • Added new vdW radii: vdw_radius_batsanov, vdw_radius_bondi, vdw_radius_dreiding, vdw_radius_mm3, vdw_radius_rt, vdw_radius_truhlar, vdw_radius_uff
  • Added an option to plot the long (wide) version of the periodic table in periodic_plot

Bugs fixed

  • Typos in the docstrings

v0.2.2 (29-11-2015)

Features added

  • Added new covalent radii: covalent_radius_bragg, covalent_radius_slater
  • Added the c6 dispersion coefficients
  • Added gas_basicity, proton_affinity and heat_of_formation
  • Added periodic_plot function for producing Bokeh based plots of the periodic table
  • Added jmol_color and cpk_color with different coloring schemes for atoms

Bug fixes

  • Changed the series of elements 113, 114, 115, 116 to poor metals

v0.2.1 (26-10-2015)

Features added

  • Extended the list of options for calculating Mulliken electronegativities in en_mulliken
  • Added electrons_per_shell method
  • Added a function to calculate linear interpolation of radii required for calculation of Sandersons electronegativity
  • Added hybrid attributes electrons, protons, neutrons and mass_number

Bug fixes

  • Changed the type of the melting_point from str to float

v0.2.0 (22-10-2015)

Features added

  • Instead of covalent_radius added covalent_radius_2008 and covalent_radius_2009
  • Instead of electronegativity added en_pauling and en_mulliken
  • Added a method for getting ionic radii
  • Improved the method for calculating the nuclear screening constants
  • Added ElectronicConfiguration class initialized as Element attribute
  • Added nuclear screening constants from Clementi and Raimondi
  • Added a method to calculate the absolute softness, absolute hardness and absolute electronegativity
  • Added get_table method to retrieve the tables as pandas DataFrames

Bug fixes

  • Added missing electronic configurations
  • Converted ionic radii from Angstrom to pico meters

v0.1.0 (11-07-2015)

First tagged version with the initial structure of the package and first version of the database and the python interface