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Releases: python-periodictable/periodictable

R2.0.1 2024-12-06

07 Dec 00:40
@pkienzle pkienzle
v2.0.1
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Note: source repository moved to https://github.com/python-periodictable/periodictable

Modified:

  • Move to IAEA AME2020 for isotope mass
  • Move to IUPAC CIAAW 2021 for atomic mass and isotopic abundance
  • Move old mass/abundance tables into periodictable.mass_2001
  • Li-6:Li-7 mass ratio changed from 12.2 to 19.6 (delta = 2.7%)
  • Isotope abundance changed by 0.1 to 0.5 for B, Zn, Ge, Se, Mo, Er, Yb, Pt, Hg
  • Atomic weight changed by 0.04% for Zn, 0.02% for S and 0.01% for Li, Ge, Se, Mo
  • Fix typos in uncertainties in the neutron table (Zr-90, Te-124, Ba-138, Sm-147)
  • Use correct activation for Pb-208 which was entered as barns rather than mbarns
  • Use Aug 2023 update to X-ray scattering factors (Pt, Cr, Nb, Y, Er)
  • Update physical constants to CODATA 2022. Values have changed by as much
    as 1e-7 (relative) in Avogadro number, Planck constant, J/eV, electron radius,
    electron mass, neutron mass and atomic mass constant.
  • Updated bound coherent scattering length for H-1, H-2, He-4, C-12,
    O-16, O-17, O-18, Sn-119, Sm-154, Eu-153, Ir-191, Ir-193, Pb-207, Bi-209
  • Neutron b_c changed for Zn-70 from 6.9 to 6.0 (fixes a typo in the table)
  • Updated total cross section for He, Kr, Xe
  • Use log-log interpolation for X-ray f''

Breaking changes:

  • Remove Z=0 (bare neutron) from the PeriodicTable iterator.
  • Replace constants.plancks_constant (eV s) with
    constants.planck_constant (J/Hz).

See README.rst for complete history.

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v2.0.0a2

05 Dec 22:29
@bmaranville bmaranville
v2.0.0a2
a317c26
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v2.0.0a2 Pre-release
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Full Changelog: v1.6.0...v2.0.0a2

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pkienzle, bmaranville, and 4 other contributors
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v2.0.0a1

05 Dec 22:20
@bmaranville bmaranville
v2.0.0a1
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v2.0.0a1 Pre-release
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Full Changelog: v1.6.0...v2.0.0a1

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pkienzle, bmaranville, and 4 other contributors
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v1.6.0

21 Apr 15:51
@pkienzle pkienzle
v1.6.0
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v1.6.0

Documentation: http://periodictable.readthedocs.org/en/v1.6.0

1.6.0 2021-04-21

New:

  • Add energy dependence for rare earths (Lynn and Seeger, 1990).

Modified:

  • Use complex b_c when computing the coherent cross section, leading to
    correct values of sigma_c and sigma_i for materials with large absorption.
    With this change the tabulated values for B[10] are now shown to be
    self-consistent within a few percent.

Breaking changes:

  • Neutron scattering factors are returned with one value for each wavelength
    even for energy independent elements. Previous versions returned a scalar
    if the returned value was identical for each wavelength.

See README.rst for complete history.

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v1.5.3

10 Nov 19:20
@pkienzle pkienzle
v1.5.3
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v1.5.3

Documentation: http://periodictable.readthedocs.org/en/v1.5.3

1.5.3 2020-11-04

Known issues:

  • Incoherent scattering computed for contrast matched mixture in D2O_sld(),
    differs from the value that would be computed for a compound with the same
    isotope proportions and density computed in neutron_sld(). This may change
    in a future release.

Breaking changes:

  • Fix calculation of contrast match points for biomolecules. The old
    formula used the density of H2O for the D2O sld calculation.
  • Modify biomolecule support to use H[1] rather than T for labile hydrogen.
    This will result in less error when the labile formula is used in lieu
    of the natural formula or the contrast-matched formula, and make it more
    obvious from glancing at the formula that labile hydrogen is present.
  • Modify fasta.Molecule attributes, dropping Hmass and Hsld. Hnatural
    has been moved to natural_formula. The formula with labile hydrogen is
    stored in labile_formula, as well as formula as before.

New:

  • Add replace() method to formula to allow isotope substitution.
  • Add nsf.D2O_match() and nsf.D2O_sld() functions.

Modified:

  • Neutron wavelength now defaults to 1.798 A when wavelength and energy are
    both None in neutron_sld() and neutron_scattering() rather than
    throwing an assertion error.
  • table can be passed to neutron sld calculators as the source of isotope
    information when parsing the chemical formula.
  • Switch unit test framework from nose to pytest.
  • Update docs.

See README.rst for complete history.

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v1.5.2

15 Mar 20:30
@pkienzle pkienzle
v1.5.2
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v1.5.2

Documentation: http://periodictable.readthedocs.org

1.5.2 2019-11-19

Modified:

  • Carbon density changed from 2.1 to 2.2 to match CXRO, CRC and RSC. The NIST
    X-ray attenuation tables use 2.26; the Handbook of Mineralogy has 2.09-2.23.
    The Neutron Data Booklet gave the value as 1.9-2.3, and 2.1 was chosen
    from this range. The remaining density will continue to use values from the
    Neutron Data Booklet, which cites CRC as the primary source.
  • Updated references.

See README.rst for complete history.

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v1.5.1

15 Mar 20:27
@pkienzle pkienzle
v1.5.1
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v1.5.1

Documentation: http://periodictable.readthedocs.org

1.5.1 2019-09-09

Modified:

  • fasta uses natural abundance of H for biomolecule when computing the
    D2O contrast match rather than the biomolecule with pure H[1].
  • remove half-life units from column header in activation table since
    each row gives its own units.

See README.rst for complete history.

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v1.5.0

08 Aug 16:45
@pkienzle pkienzle
v1.5.0
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v1.5.0

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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