mendeleev Changelog

v1.1.0 (10.06.2025)

v1.0.0 (22.03.2025)

  • [MNT] Switch to PyPI Trusted Publishing by @lmmentel in #220

  • [ENH] Add price per kg for elements by @lmmentel in #221

  • [DOC] Add CONTRIBUTING.md and CODE_OF_CONDUCT.md by @lmmentel in #222

  • [DOC] Formatting corrections for data docs by @lmmentel in #223

  • [MNT] Add coverage print to CI tests by @lmmentel in #224

  • [ENH] Add isotope method to access a single isotope from Element by @lmmentel in #225

  • [FIX] Replace stored atomic volumes with computed ones by @lmmentel in #227

  • [ENH] Update nuclear g-factor data by @lmmentel in #230

  • [ENH] Update nuclear electric quadrupole moment data by @lmmentel in #231

  • [MNT] Refactor and speed up Sanderson’s electronegativity calculation by @lmmentel in #233

  • [DOC] Add contributor’s guide to the docs by @lmmentel in #234

  • [MNT] Remove deprecated code and columns by @lmmentel in #235

  • [ENH] Refactor __repr__ to ReprMixin for all models by @lmmentel in #236

v0.20.1 (01.01.2025)

v0.20.0 (29.12.2024)

  • [MNT] Add function to update model data from dataframe by @lmmentel in #207

  • [ENH] Add Robles-Bartolotti and Gunnarsson-Lundqvist electronegativities by @lmmentel in #208

  • [ENH] Add supply risk attributes from RSC by @lmmentel in #209

  • [MNT] Add missing migration for supply risk attributes by @lmmentel in #210

  • [MNT] Automating rendering documentation tables by @lmmentel in #211

  • [FIX] Correct melting and boiling points for Carbon allotropes by @lmmentel in #214

  • [MNT] Deprecate Element.annotation by @lmmentel in #215

  • [MNT] Include python 3.13 in CI testing matrix by @lmmentel in #191

  • [MNT] Increase test coverage by @lmmentel in #216

v0.19.0 (06.11.2024)

  • [DOC] Update docs for atomic scattering factor by @lmmentel in #203

  • [ENH] Add Miedema’s scale of electronegativity by @lmmentel in #204

  • [ENH] Improve data export by @lmmentel in #205

  • [ENH] Update ionization energy data and metadata from NIST ASD by @lmmentel in #192

  • [FIX] Correct the electronic configuration for Lr by @lmmentel in #190

  • [FIX] Fix footnotes on data doc page by @lmmentel in #206

  • [FIX] Typo in changelog by @lmmentel in #196

  • [FIX] Update values of oxidation states by @lmmentel in #202

  • [MNT] Add dependency caching in CI by @lmmentel in #197

  • [MNT] Add pytest-xdist to dev deps and configure to use all cores by @lmmentel in #201

  • [MNT] Bump versions of dev dependencies by @lmmentel in #200

  • [MNT] Improve performance of fetch_electronegativity by @lmmentel in #198

v0.18.1 (01.10.2024)

  • [MNT] drop pdf format from docs by @lmmentel

v0.18.0 (30.09.2024)

v0.17.0 (05.06.2024)

  • [ENH] Add data export to various formats by @lmmentel in #151

  • [ENH] Create metadata table for stored properties by @lmmentel in #156

  • [ENH] Update Isotope.half_life_unit values by @lmmentel in #160

  • [DOC] Add section for alternative implementation of mendeleev to README by @lmmentel in #163

  • [DOC] Add Mendeleev.jl to README by @lmmentel in #164

  • [FIX] Use read-only SQLite connection by @jan-janssen in #165

  • [FIX] Fix fetch_table to be compatible across major versions of pandas and sqlalchemy by @lmmentel in #159

v0.16.2 (21.05.2024)

    • Fix ImportError not being raised with missing objects by @lmmentel in #150

v0.16.1 (13.05.2024)

v0.16.0 (05.05.2024)

  • [ENH] Adopt ruff and pre-commit for linting and formatting by @lmmentel in #139

  • [ENH] Improve element not found by @Vi-L in #142

  • [ENH] Defer loading element data until attribute access by @paulromano in #121

v0.15.0 (26.12.2023)

v0.14.0 (07.06.2023)

v0.13.1 (24.04.2023)

v0.13.0 (11.04.2023)

  • [MNT] Relax dependencies for sqlalchemy and pandas and drop python 3.7 by @lmmentel in #103

  • Bump ipython from 7.34.0 to 8.10.0 by @dependabot in #104

  • [MNT] Add API docs for vis module by @lmmentel in #105

v0.12.1 (28.11.2022)

v0.12.0 (9.10.2022)

  • Configure concurrency in github actions by @lmmentel in #82

  • Fix abundancies for isotopes with one naturally occurring isotope by @lmmentel in #80

  • Add IsotopeDecayMode model and data by @lmmentel in #84

  • Update boiling and melting point data and add triple point and critical temperature and pressure, by @lmmentel in #88

  • Include compatibility with python 3.11.

v0.11.0 (29.09.2022)

  • Update data.rst by @Eben60 in #66

  • Set discovery_location for Zinc to null by @lmmentel in #68

  • Change “Oxidation states” to “Commonly occurring oxidation states” by @Eben60 in #69

  • Add International Chemical Identifier property by @lmmentel in #76

  • Update data for isotopes by @lmmentel in #74

  • Update oxidation states and add method to fetch values by @lmmentel in #77

  • Documentation fixes by @lmmentel in #78

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