You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
This commit was created on GitHub.com and signed with GitHub’s verified signature.
The key has expired.
Adds the ability to perform QPA from a powder pattern when the crystalline phases are known, with an example notebook from the 1999 round Robin
Solves an issue where updating the Crystal widget would append a js output for each update
A few changes to setup.py to specify optional modules (but setup.py is not used anyway so this is mostly for documentation)
Add python 3.8 as supported (should work in 3.9 as well but needs testing)
There was a change in the previous version where the str() of a molecule used to return the XML output, but this has changed. A RefinableObj.xml() convenience function has been added
Added a PbSO4 notebook example with joint X+N optimisation
Solves an issue where using XMLInput() on a Crystal could lead to a crash if the structure was not empty and the scattering powers where added manually (not by importing a Molecule). DeleteRefParInDestructor is now correctly taken into account there, also with a hook to re-use existing scattering power when possible to avoid (minimise) memory leaks.
Solves an issue with the import of urllib.request.urlopen
When adding an Atom or a Molecule to a Crystal, an exception will now be raised if the used ScatteringPower are not already added to the Crystal (this could lead to a crash). Check this is OK for Diffpy-CMI
Update doc:
add references specific to the recent changes (powder pattern, crystal 3D view, global optimisation,...) including me a contact.
update some info about installing from source
replace m2r by m2r2 for sphinx as m2r seems abandoned
added the example notebooks in the sphinx documentation (requires nbsphinx and nbsphinx-link). The javascript 3D crystal views are even preserved.