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@pkienzle pkienzle released this 08 Aug 16:45
· 245 commits to master since this release
v1.5.0
5faba2a

Extensible periodic table of the elements

This package provides a periodic table of the elements with
support for mass, density and xray/neutron scattering information.

Masses, densities and natural abundances come from the
NIST Physics Laboratory, but do not represent a critical
evaluation by NIST scientists.

Neutron scattering calculations use values collected by the
Atomic Institute of the Austrian Universities. These values
do corresponding to those from other packages, though there
are some differences depending to the tables used. Bound
coherent neutron scattering for gold in particular is significantly
different from older value: 7.63(6) as measured in 1974
compared to 7.90(7) as measured in 1990.

X-ray scattering calculations use a combination of empirical and
theoretical values from the LBL Center for X-ray Optics. These
values differ from those given in other sources such as the
International Tables for Crystallography, Volume C, and so may
give different results from other packages.

Change history

1.5.0 2017-05-11

New:

  • mixture by mass and volume, e.g., 5 g NaCl // 50 mL H2O@1
  • multilayer materials, e.g., 5 um Si // 3 nm Cr // 8 nm Au
  • add support for bio molecules with labile hydrogens
  • update list of possible oxidation states to include rare states

Modified:

  • fixed computation of incoherent cross section so it is consistent with
    coherent cross section and total cross section

1.4.1 2014-02-04

Modified:

  • default density is now the isotopic density rather than the natural density

1.4.0 2013-12-20

  • support python 3.3

1.3.10 2013-10-25

Modified:

  • fix activation calculation to ignore fast neutrons in thermal environment
  • add emission spectra for remaining elements above neon

1.3.9 2013-04-23

Modified:

  • Update requirements to pyparsing<2.0.0 (we don't support python 3 yet)

1.3.8 2013-04-08

New:

  • formula parser supports density spec and mix by weight/mix by volume

Modified:

  • py2exe/py2app wrapping now includes missing activation.dat
  • skipping bad 1.3.7 build which didn't include all changes

1.3.6 2013-03-05

New:

  • add activation decay time to neutron activation calculator

Modified:

  • Change neutron scattering calculations for incoherent cross section
    to be the linear combination of the incoherent cross sections of the
    individual atoms rather than total cross section minus the coherent
    cross section. Penetration depth of the unscattered beam still uses
    the total cross section plus the absorption cross section.

1.3.5 2013-02-26

New:

  • formulas now report charge and mass_fraction
  • formula parser accepts ions as Yy{#+} or Yy[#]{#+} for isotopes
  • support neutron activation calculations
  • support xray refraction index and mirror reflectivity

Modified:

  • update X-ray scattering tables for Zr
  • adjust ion mass for number of electrons
  • ions now display as Yy{#+} rather than Yy^{#+}
  • fix formula.natural_density
  • fix formula.hill so C,H come first
  • fix element.interatomic_distance
  • formula(value=...) -> formula(compound=...)

1.3 2010-12-05

New:

  • mix_by_weight and mix_by_volume formula constructors
  • use natural density to set density for isotope specific formulas
  • add neutron_scattering function which returns xs, sld and penetration depth

Modified:

  • need wavelength= or energy= for xray/neutron sld
  • improved docs and testing

1.2 2010-04-28

New:

  • support pickle: id(H) == id(loads(dumps(H)))
  • support ions, with magnetic form factors and x-ray f0 scattering factor
  • support py2exe wrappers
  • allow density to be calculated from structure (bcc, fcc, hcp, cubic, diamond)
  • estimate molecular volume
  • support private tables with some values replaced by application

Modified:

  • rename package periodictable
  • rename table to periodictable.elements
  • neutron sld returns real and imaginary coherent and incoherent
    instead of coherent, absorption and incoherent
  • bug fix: sld for H[2] was wrong when queried before sld for H.
  • remove CrysFML ionic radius definitions

1.1 2009-01-20

Modified:

  • Restructure package, separating tests into different directory

  • When defining table extensions, you should now do::

    from elements.core import periodic_table, Element, Isotope

    rather than::

    from elements import periodic_table
from elements.elements import Element, Isotope
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