pkienzle/periodictable: v1.5.3
Paul Kienzle, Bjørn Pedersen, Kurt Forrester, Stuart Prescott, Pavol Juhás, Petr Čermák, Mark Dickinson · Zenodo (CERN European Organization for Nuclear Research) · 2020
Documentation: http://periodictable.readthedocs.org 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.