thanks so much for sharing, Vincent, just what I was after! S
On Sat, Jul 24, 2021 at 6:25 AM <vinc...@users.sourceforge.net> wrote: > Dear all, > > Late answer but yes, you can easily script HKL generation and single > crystal Fhkl in pyobjcryst from python. > > See the example notebook on google colab: > > > https://colab.research.google.com/drive/1dGMPWJgfKrR7UYOnSyQtHuZDdVyUXcfx?usp=sharing > > (you need to log in and run all cells - first time is slow as it compiles > libobjcryst and pyobjcryst in the first cell). > > And yes, pyobjcryst can also be used for powder diffraction, including > indexing and structure solution. See other example at: > > https://colab.research.google.com/drive/1qVnqteKAp2GRMEYS8g4VX61DVCvOPzik?usp=sharing > > > There are more examples in the pyobjcryst sources from > https://github.com/diffpy/pyobjcryst (or > https://github.com/vincefn/pyobjcryst). > > Best regards, > Vincent > > Le 18 juil. 2021 à 21:59, Simon Billinge <sb2...@columbia.edu> a écrit : > > FOX can do this (http://fox.vincefn.net/Manual/Powder) and ObjCryst, > which is the engine beyond FOX, has python bindings (look for pyobjcryst). > > I am not sure if there is an example of how to use pyobjcryst to do this, > or if it is even possible, but it seems as if it would be a good thing to > look into. Vincent Favre-Nicolin would know if he is monitoring this list... > > S > > On Sun, Jul 18, 2021 at 3:45 PM JR <rohli...@fzu.cz> wrote: > >> Dear Martin, >> >> try CCTBX, https://cci.lbl.gov/cctbx_docs/ >> >> Jan >> >> Dne 18. 7. 2021 18:03 napsal uživatel "Etter, Martin" < >> martin.et...@desy.de>: >> >> Dear Colleagues, >> >> I am currently looking for a Python or C/C++ module or function which >> generates hkl reflections with the correct systematic absences by giving >> the space group number or symbol to it. Is anybody aware, if there are open >> source modules exisiting already, before I start to write it by myself? >> If not I would appreciate also, if there are hints on optimized code for >> this problem, as I would like to write a time-saving algorithm. >> >> With kind regards from Hamburg, >> >> Martin Etter >> >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> Please do NOT attach files to the whole list < >> alan.he...@neutronoptics.com> >> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body >> text >> The Rietveld_L list archive is on >> http://www.mail-archive.com/rietveld_l@ill.fr/ >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> >> >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> Please do NOT attach files to the whole list < >> alan.he...@neutronoptics.com> >> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body >> text >> The Rietveld_L list archive is on >> http://www.mail-archive.com/rietveld_l@ill.fr/ >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> >> > > -- > Simon Billinge > Professor, Columbia University > Physicist, Brookhaven National Laboratory > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > — > Vincent Favre-Nicolin > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > -- Simon Billinge Professor, Columbia University Physicist, Brookhaven National Laboratory
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
