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Documentation fixes (#78)
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* fix iupac

* footnotes

* add parenthesis to footnotes
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@lmmentel
lmmentel committed Sep 29, 2022
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21 changes: 1 addition & 20 deletions CHANGES.rst
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Expand Up @@ -3,7 +3,7 @@ mendeleev Changelog
*******************

v0.10.0 (17.07.2022)
-------------------
--------------------

* Corrected specific heat capacity values with *CRC Handbook of Chemistry and Physics* as the data source `Issue #60 <https://github.com/lmmentel/mendeleev/issues/60>`_
* Renamed `specific_heat` attribute to `specific_heat_capacity` `PR #61 <https://github.com/lmmentel/mendeleev/pull/61>`_ (for backwards compatibility `specific_heat` will still work)
Expand Down Expand Up @@ -243,10 +243,8 @@ 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 <http://www.molcas.org/GV/>`_
colors

Expand All @@ -270,7 +268,6 @@ 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``

Expand All @@ -283,7 +280,6 @@ 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``

Expand All @@ -300,14 +296,10 @@ 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.pydata.org/en/latest/>`_ based plots of the
periodic table

* Added ``jmol_color`` and ``cpk_color`` with different coloring schemes for
atoms

Expand All @@ -324,12 +316,9 @@ 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``

Expand All @@ -346,28 +335,20 @@ 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)
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24 changes: 12 additions & 12 deletions docs/source/data.rst
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Expand Up @@ -28,9 +28,9 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| atomic_volume | float | Atomic volume | cm\ :sup:`3`/mol | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| atomic_weight | float | Atomic weight\ [#f1]_ | | :cite:`Meija2016,iupac-weights` |
| atomic_weight | float | Atomic weight\ ([#f1]_) | | :cite:`Meija2016,iupac-weights` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| atomic_weight_uncertainty | float | Atomic weight uncertainty\ [#f1]_ | | :cite:`Meija2016,iupac-weights` |
| atomic_weight_uncertainty | float | Atomic weight uncertainty\ ([#f1]_) | | :cite:`Meija2016,iupac-weights` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| block | str | Block in periodic table | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand All @@ -44,7 +44,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| covalent_radius_bragg | float | Covalent radius by Bragg | pm | :cite:`Bragg1920` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| covalent_radius_cordero | float | Covalent radius by Cerdero et al.\ [#f2]_ | pm | :cite:`Cordero2008` |
| covalent_radius_cordero | float | Covalent radius by Cerdero et al.\ ([#f2]_) | pm | :cite:`Cordero2008` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| covalent_radius_pyykko | float | Single bond covalent radius by Pyykko et al. | pm | :cite:`Pyykko2009` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand All @@ -54,7 +54,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| cpk_color | str | Element color in CPK convention | HEX | :cite:`wiki-cpk` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| density | float | Density at 295K\ [#f10]_ | g/cm\ :sup:`3` | :cite:`haynes2014crc,enwiki:1039678864` |
| density | float | Density at 295K\ ([#f10]_) | g/cm\ :sup:`3` | :cite:`haynes2014crc,enwiki:1039678864` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| description | str | Short description of the element | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand All @@ -68,13 +68,13 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| discovery_year | int | The year the element was discovered | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| electron_affinity | float | Electron affinity\ [#f3]_ | eV | :cite:`haynes2014crc,Andersen2004` |
| electron_affinity | float | Electron affinity\ ([#f3]_) | eV | :cite:`haynes2014crc,Andersen2004` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| electrons | int | Number of electrons | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| electrophilicity | float | Electrophilicity index | eV | :cite:`Parr1999` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| en_allen | float | Allen's scale of electronegativity\ [#f4]_ | eV | :cite:`Mann2000a,Mann2000` |
| en_allen | float | Allen's scale of electronegativity\ ([#f4]_) | eV | :cite:`Mann2000a,Mann2000` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| en_ghosh | float | Ghosh's scale of electronegativity | | :cite:`Ghosh2005` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand Down Expand Up @@ -104,7 +104,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| ionenergy | tuple | Ionization energies | eV | :cite:`NIST-ASD` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| ionic_radii | list | Ionic and crystal radii in pm\ [#f9]_ | pm | :cite:`Shannon1976,Lundberg2016` |
| ionic_radii | list | Ionic and crystal radii in pm\ ([#f9]_) | pm | :cite:`Shannon1976,Lundberg2016` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| is_monoisotopic | bool | Is the element monoisotopic | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand All @@ -122,7 +122,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| melting_point | float | Melting temperature | K | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| mendeleev_number | int | Mendeleev's number\ [#f5]_ | | :cite:`Pettifor1984,Villars2004` |
| mendeleev_number | int | Mendeleev's number\ ([#f5]_) | | :cite:`Pettifor1984,Villars2004` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| metallic_radius | float | Single-bond metallic radius | pm | :cite:`kyleandlaby` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand Down Expand Up @@ -152,7 +152,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| protons | int | Number of protons | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| sconst | float | Nuclear charge screening constants\ [#f6]_ | | :cite:`Clementi1963,Clementi1967` |
| sconst | float | Nuclear charge screening constants\ ([#f6]_) | | :cite:`Clementi1963,Clementi1967` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| series | int | Index to chemical series | | |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand All @@ -168,7 +168,7 @@ The followig data are currently available:
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| vdw_radius | float | Van der Waals radius | pm | :cite:`haynes2014crc` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| vdw_radius_alvarez | float | Van der Waals radius according to Alvarez\ [#f7]_ | pm | :cite:`Alvarez2013,Vogt2014` |
| vdw_radius_alvarez | float | Van der Waals radius according to Alvarez\ ([#f7]_) | pm | :cite:`Alvarez2013,Vogt2014` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
| vdw_radius_batsanov | float | Van der Waals radius according to Batsanov | pm | :cite:`Batsanov2001` |
+-------------------------------+-------+------------------------------------------------------+-------------------+-----------------------------------------------------+
Expand Down Expand Up @@ -219,9 +219,9 @@ Isotopes
+-------------------------------+-------+------------------------------------------------------+----------------------+-------------------------+
| parity | str | Parity, if present, it can be either `+` or `-` | | :cite:`Kondev2021` |
+-------------------------------+-------+------------------------------------------------------+----------------------+-------------------------+
| quadrupole_moment | float | Nuclear electric quadrupole moment\ [#f8]_ | b [100 fm\ :sup:`2`] | :cite:`Stone2013` |
| quadrupole_moment | float | Nuclear electric quadrupole moment | b [100 fm\ :sup:`2`] | :cite:`Stone2013` |
+-------------------------------+-------+------------------------------------------------------+----------------------+-------------------------+
| quadrupole_moment_uncertainty | float | Nuclear electric quadrupole moment\ [#f8]_ | b [100 fm\ :sup:`2`] | :cite:`Stone2013` |
| quadrupole_moment_uncertainty | float | Nuclear electric quadrupole moment | b [100 fm\ :sup:`2`] | :cite:`Stone2013` |
+-------------------------------+-------+------------------------------------------------------+----------------------+-------------------------+
| spin | str | Nuclear spin quantum number | | :cite:`Kondev2021` |
+-------------------------------+-------+------------------------------------------------------+----------------------+-------------------------+
Expand Down
3 changes: 1 addition & 2 deletions docs/source/references.bib
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Expand Up @@ -814,8 +814,7 @@ @article{Kondev2021
@article{IUPAC-InChI,
author = {Heller, Stephen R. and McNaught, Alan and Pletnev, Igor and Stein, Stephen and Tchekhovskoi, Dmitrii},
title = {InChI, the IUPAC International Chemical Identifier},
note = {[Online; accessed 25-September-22]},
note = {IUPAC link: http://www.iupac.org/inchi/},
note = {[Online; accessed 25-September-22], IUPAC link: http://www.iupac.org/inchi/},
year = {2015},
journal = {Journal of Cheminformatics},
volume = {7},
Expand Down

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