Dear Sir, I have cloned it and then added the path to ~/.bashrc. But my import mcu is not working.
My python path is: export PYTHONPATH=/home/rekha/mcu:$PYTHONPATH I have created a file "mcu.py" in which I kept import mcu work = mcu.CELL(cif='conventional.cif') prim_cell = work.to_prim_cell() work.write_cif(prim_cell, filename='primitive') and then invoked python mcu.py this gives me error Traceback (most recent call last): File "mcu.py", line 1, in <module> import mcu File "/home/rekha/case/mcu.py", line 2, in <module> work = mcu.CELL(cif='conventional.cif') AttributeError: module 'mcu' has no attribute 'CELL' I am having my conventional.cif in "/home/rekha/case/" directory. What should I do now? On Thu, Jul 16, 2020 at 10:44 PM Hung Pham <phamx...@umn.edu> wrote: > Sorry, there was a typo in the example script, it should be this: > > import mcu > work = mcu.CELL(cif='conventional.cif') > prim_cell = work.to_prim_cell() > work.write_cif(prim_cell, filename='primitive') > > Hung Pham > > On Thu, Jul 16, 2020 at 12:12 PM Hung Pham <phamx...@umn.edu> wrote: > >> Hello Rekha, >> >> Spglib library <https://spglib.github.io/spglib/index.html> is doing >> what you are looking for. Spglib has a python interface and can be easily >> installed via Pip or conda.. >> But you need to make a cell tuple (from CIF) which contains the lattice >> information, this requires some minimal Python programming. >> My MCU <https://github.com/hungpham2017/mcu/tree/dev> project supports >> CIF file as well as the QE output files and it has cell analysis functions >> using spglib. Within a few lines of code, you can get what you want in the >> desired format. For example, in a Python interpreter or script: >> >> import mcu >> work = mcu.CELL(cif='conventional.cif') >> primitive = work.to_prim_cell() >> work.write_cif(prim_cell, filename='primitive') >> >> If you are interested in this, I can assist further. >> Hung Pham >> >> >> On Thu, Jul 16, 2020 at 11:57 AM rekha sharma <rekha1997...@gmail.com> >> wrote: >> >>> Thank you very much sir, >>> >>> My materials are very new and not available in any database. >>> >>> On Thu, Jul 16, 2020, 22:24 Yuvam Bhateja <yuvam...@gmail.com> wrote: >>> >>>> Hello Rekha >>>> >>>> You can check out "Material Project". >>>> It's a database where researchers share their findings and results of >>>> several different types of materials and of different applications. >>>> >>>> Every compound is available in primitive, conventional, computed and >>>> symmetric unit cell, etc. >>>> Hope you find this useful. >>>> >>>> Regards >>>> Yuvam Bhateja >>>> >>>> On Thu, 16 Jul 2020, 7:40 pm rekha sharma, <rekha1997...@gmail.com> >>>> wrote: >>>> >>>>> Dear Expert Users, >>>>> >>>>> It is possible that this question has been answered many times before >>>>> but I could not find it on the forum. >>>>> >>>>> I have few complex structures and it is not possible to handle on my >>>>> system in the conventional form. >>>>> >>>>> Can you please advise any tool that can help me to convert >>>>> a conventional cell cif file to a primitive cell file? >>>>> >>>>> I have tried with VEST (niggli cell reduction) but it does not work >>>>> for me. >>>>> >>>>> Thank you very much. >>>>> Rekha >>>>> _______________________________________________ >>>>> Quantum ESPRESSO is supported by MaX ( >>>>> www.max-centre.eu/quantum-espresso) >>>>> users mailing list users@lists.quantum-espresso.org >>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>> >>>> _______________________________________________ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> -- >> >> Hung Q. Pham >> Gagliardi Group >> Office: Smith 101 >> Email: phamx...@umn.edu >> Personal page: hungpham2017.github.io >> Department of Chemistry >> University of Minnesota - Twin Cities, Minneapolis, MN 55455 >> > > > -- > > Hung Q. Pham > Gagliardi Group > Office: Smith 101 > Email: phamx...@umn.edu > Personal page: hungpham2017.github.io > Department of Chemistry > University of Minnesota - Twin Cities, Minneapolis, MN 55455 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 90-95 790 71 697 Email: rekha1997...@gmail.com
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