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mendeleev Changelog

v0.19.0 (06.11.2024)

v0.18.1 (01.10.2024)

v0.18.0 (30.09.2024)

v0.17.0 (05.06.2024)

v0.16.2 (21.05.2024)

v0.16.1 (13.05.2024)

v0.16.0 (05.05.2024)

v0.15.0 (26.12.2023)

v0.14.0 (07.06.2023)

v0.13.1 (24.04.2023)

v0.13.0 (11.04.2023)

v0.12.1 (28.11.2022)

v0.12.0 (9.10.2022)

v0.11.0 (29.09.2022)

v0.10.0 (17.07.2022)

  • Corrected specific heat capacity values with CRC Handbook of Chemistry and Physics as the data source Issue #60
  • Renamed specific_heat attribute to specific_heat_capacity PR #61 (for backwards compatibility specific_heat will still work)
  • Added molar_heat_capacity property from CRC Handbook of Chemistry and Physics PR #61
  • Corrected wrong units in the docs for specific_heat Issue #59
  • Fixed usage of pytest.approx after api change PR #62
  • Refactored format call to f-strings PR #62
  • Updated locked dependencies to eliminate known vulnerabilities PR #63
  • Added python 3.10 to CI workflows to increase test coverage PR #62

v0.9.0 (24.09.2021)

v0.8.0 (22.08.2021)

  • Enable visualizations of periodic tables with plotly as well as bokeh backends through mendeleev.vis.plotly.periodic_table_plotly and mendeleev.vis.bokeh.periodic_table_bokeh functions.
  • Add mendeleev.vis.periodic_table function for convenient periodic table plotting wrapping both plotting backends.
  • Refactored the mendeleev.vis module so it can be wasily extended with plotting backends.
  • Add CITATION.cff file.

v0.7.0 (20.03.2021)

  • Update ionic and crytal radii for III+ actinoids.
  • Refactor electronegativity calculations for easier calculation and retrieval of the different scales.
  • Add fetch.py module with methods for accessing bulk data.
  • Add oxides methods to Element that returns possible oxides (Issue #17).
  • Add tutorials on fetching data and electronic configuration.
  • tables.py is renamed to models.py.
  • Switch from pipenv to poetry for development.
  • Switch from travis CI to github actions and extend testing matrix to Win and MacOS.
  • Documentation udpate.

v0.6.1 (03.11.2020)

  • Add electrophilicity index.
  • Pin sqlalchemy version to prevent further issues with old versions, see Issue #22

v0.6.0 (10.04.2020)

  • Add Ion class to handle atomic ions.
  • Add Github templates for bug reports, feature requests and pull requests.
  • Update the values of atomic_radius_rahm according to corrigendum, (PR #13).
  • Switch the default documentation theme to material with sphinx-material.

v0.5.2 (29.01.2020)

  • Fix a UnicodeDecodeError from README.md while installing on windows.
  • Code quality improvements based on lgtm.com

v0.5.1 (26.08.2019)

  • Fix issue #3, get_table('elements') throwing an error

v0.5.0 (25.08.2019)

  • Migrate the package from bitbucket to github
  • Add Pettifor scale: pettifor_number attribute
  • Add Glawe scale: glawe_number attribute
  • Restore default printing of isotopic abundancies, fix issue #9
  • Correct the oxidation states for Xe, fix issue #10

v0.4.5 (17.03.2018)

v0.4.4 (10.12.2018)

v0.4.3 (16-07-2018)

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

v0.4.2 (26-12-2018)

  • Fixed issue #3: encoding issue in econf.py.

v0.4.1 (03-12-2017)

  • Corrected passing integers to the CLI script.
  • Various documentation readability and structure improvements.

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 <https://bokeh.org/> 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