Re: Computing code for hkl generation [pyobjcryst]

thanks so much for sharing, Vincent, just what I was after! S On Sat, Jul 24, 2021 at 6:25 AM 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.r

Re: Computing code for hkl generation [pyobjcryst]

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

Re: Computing code for hkl generation

Dear Colleagues, many thanks for your great recommendations, actually some algorithms already helped me a lot. With kind regards from Hamburg, Martin Am 18.07.2021 um 18:03 schrieb Etter, Martin: Dear Colleagues, I am currently looking for a Python or C/C++ module or function which genera

Re: Computing code for hkl generation

Dear Martin, In addition to the other replies: I am currently looking for a Python xfab does this, see: https://github.com/FABLE-3DXRD/xfab/blob/fd3015dbd4145daf6a471765887c3aa139eb8bab/xfab/tools.py#L1039 or C/C++ module sginfo (https://github.com/rwgk/sginfo) offers a "simple_hkllist

Re: Computing code for hkl generation

: rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr> mailto:rietveld_l-requ...@ill.fr>> on behalf of Simon Billinge mailto:sb2...@columbia.edu>> Sent: Sunday, July 18, 2021, 3:01 PM To: JR Cc: Etter, Martin; Rietveld Subject: Re: Computing code for hkl gen

Re: Computing code for hkl generation

etveld Subject: Re: Computing code for hkl generation 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 possibl

Re: Computing code for hkl generation

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 i

Re: Computing code for hkl generation

Dear Martin,try CCTBX, https://cci.lbl.gov/cctbx_docs/JanDne 18. 7. 2021 18:03 napsal uživatel "Etter, Martin" :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 o

Re: Computing code for hkl generation

Hi Martin, You may consider these projects, but I don't know them very well. PyXRD 0.8.4 https://pypi.org/project/PyXRD/ X-ray utilities https://xrayutilities.sourceforge.io/index.html Roberto de Avillez Em dom., 18 de jul. de 2021 às 13:03, Etter, Martin escreveu: > Dear Colleague