Sir, I am running it on Ubuntu18.04 steps I followed are:
git clone -b dev https://github.com/hungpham2017/mcu.git cd mcu sudo python3.7 setup.py install updated path in ~/.bashrc as export PYTHONPATH=/home/rekha/mcu:$PYTHONPATH source ~/.bashrc cd ~/case my mcu.py is #!/usr/bin/env python import mcu work = mcu.CELL(cif='conventional.cif') prim_cell = work.to_prim_cell() work.write_cif(prim_cell, filename='primitive') the ~/case directory is having a conventional.cif file. Now I run python3.7 mcu.py I am getting the same error what i get at the start: Traceback (most recent call last): File "mcu.py", line 2, in <module> import mcu File "/home/rekha/case/mcu.py", line 3, in <module> work = mcu.CELL(cif='conventional.cif') AttributeError: module 'mcu' has no attribute 'CELL' On Thu, Jul 16, 2020 at 11:35 PM Hung Pham <phamx...@umn.edu> wrote: > It looks me like there is some problem with the Python interpreter in your > environment, not the code itself. > You can try to add this following line at the beginning of your python > script and rerun it: > #!/usr/bin/env python > I found a similar problem here > <https://answers.ros.org/question/164091/rosrun-of-a-working-python-script-fails/> > : > by the way, are you running it on a Window? > > > On Thu, Jul 16, 2020 at 12:56 PM rekha sharma <rekha1997...@gmail.com> > wrote: > >> Now I am getting >> import-im6.q16: unable to grab mouse `': Resource temporarily unavailable >> @ error/xwindow.c/XSelectWindow/9186. >> when I do >> import mcu >> >> On Thu, Jul 16, 2020 at 11:15 PM Hung Pham <phamx...@umn.edu> wrote: >> >>> Hell Rekha, >>> >>> I guess you downloaded the master branch, I haven't had time to document >>> the codes yet with many new functions. >>> Hence, the latest code remains in the dev branch, please: >>> >>> git clone -b dev https://github.com/hungpham2017/mcu.git let me know if >>> you have any other questions. Hung >>> >>> On Thu, Jul 16, 2020 at 12:40 PM rekha sharma <rekha1997...@gmail.com> >>> wrote: >>> >>>> Dear Sir, >>>> I have cloned it and then added the path to ~/.bashrc. >>>> >>>> But my import mcu is not working. >>>> >>>> My python path is: >>>> export PYTHONPATH=/home/rekha/mcu:$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 >>>> _______________________________________________ >>>> 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 >>> _______________________________________________ >>> 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 >> _______________________________________________ >> 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 > _______________________________________________ > 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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