Paul Kienzle
Björn Pedersen
Kurt Forrester
Stuart Prescott
Pavol Juhas
Petr Čermák
Mark Dickinson
2020-11-10
<p>Documentation: <a href="http://periodictable.readthedocs.org">http://periodictable.readthedocs.org</a></p>
1.5.3 2020-11-04
<p>Known issues:</p>
<ul>
<li>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.</li>
</ul>
<p>Breaking changes:</p>
<ul>
<li>Fix calculation of contrast match points for biomolecules. The old
formula used the density of H2O for the D2O sld calculation.</li>
<li>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.</li>
<li>Modify <em>fasta.Molecule</em> attributes, dropping <em>Hmass</em> and <em>Hsld</em>. <em>Hnatural</em>
has been moved to <em>natural_formula</em>. The formula with labile hydrogen is
stored in <em>labile_formula</em>, as well as <em>formula</em> as before.</li>
</ul>
<p>New:</p>
<ul>
<li>Add <em>replace()</em> method to formula to allow isotope substitution.</li>
<li>Add <em>nsf.D2O_match()</em> and <em>nsf.D2O_sld()</em> functions.</li>
</ul>
<p>Modified:</p>
<ul>
<li>Neutron wavelength now defaults to 1.798 A when wavelength and energy are
both None in <em>neutron_sld()</em> and <em>neutron_scattering()</em> rather than
throwing an assertion error.</li>
<li><em>table</em> can be passed to neutron sld calculators as the source of isotope
information when parsing the chemical formula.</li>
<li>Switch unit test framework from nose to pytest.</li>
<li>Update docs.</li>
</ul>
<p>See <a href="https://github.com/pkienzle/periodictable/blob/v1.5.2/README.rst">README.rst</a> for complete history.</p>
https://doi.org/10.5281/zenodo.4266866
oai:zenodo.org:4266866
Zenodo
https://github.com/pkienzle/periodictable/tree/v1.5.3
https://doi.org/10.5281/zenodo.840346
info:eu-repo/semantics/openAccess
Other (Open)
pkienzle/periodictable: v1.5.3
info:eu-repo/semantics/other