Installation problem

[shahid-sattar]

Hi, I just tried installing the package but it seems there is some problem. After git clone ..., I issued the command ''python setup.py install" but it gives an error.

byte-compiling build/bdist.linux-x86_64/egg/mcu/vasp/vasprun.py to vasprun.cpython-37.pyc File "build/bdist.linux-x86_64/egg/mcu/vasp/vasprun.py", line 805 <<<<<<< HEAD ^ SyntaxError: invalid syntax

See below image also.

Can you please advice how to resolve this?

Thanks,

[hungpham2017]

There was a conflict when I merged the development branch to the master branch. and Git added some messages in the source code files. This was solved in the dev branch but I wasn't aware it was still there in the master branch. Anyways, I fixed it now. Please try to clone or pull again either master or dev branch. the problem should disappear. Let me know if you are able to install it or if there is any other problem. Thanks

[hungpham2017]

@sattar28 any update? If not, I will close the issue.

[shahid-sattar]

Hi Hung,

Thanks for inquiring, I was unable to do it today, will update you tomorrow at the earliest.

Best, Shahid

On Thursday, March 5, 2020, Hung Pham notifications@github.com wrote:

@sattar28 https://github.com/sattar28 any update? If not, I will close the issue.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/hungpham2017/mcu/issues/3?email_source=notifications&email_token=AOXDLSR7OD2I3DXHQWDYUYDRF7VMBA5CNFSM4LANLDR2YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEN6L6LQ#issuecomment-595377966, or unsubscribe https://github.com/notifications/unsubscribe-auth/AOXDLSRLRBKASHJJTPRYNXDRF7VMBANCNFSM4LANLDRQ .

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[shahid-sattar]

Hi Hung, I tried this again today, the previous error is now vanished. The package directory path in my machine is : '/home/sattars/codes/mcu' which I mentioned in my .bashrc as export PYTHONPATH=</home/sattars/codes/mcu>:$PYTHONPATH

However, the below error appeared now when I try to use it in python:

(base) sattars@sattars:~$ python Python 3.7.3 (default, Mar 27 2019, 22:11:17) [GCC 7.3.0] :: Anaconda, Inc. on linux Type "help", "copyright", "credits" or "license" for more information.

import mcu Traceback (most recent call last): File "", line 1, in File "/home/sattars/anaconda3/lib/python3.7/site-packages/mcu/init.py", line 4, in from . import vasp, cell, wannier90, cp2k File "/home/sattars/anaconda3/lib/python3.7/site-packages/mcu/vasp/init.py", line 2, in from . import utils, vasp_io, vasprun, wavecar, poscar, locpot, const File "/home/sattars/anaconda3/lib/python3.7/site-packages/mcu/vasp/utils.py", line 27, in from mcu.utils.misc import check_exist ModuleNotFoundError: No module named 'mcu.utils'

[1]+ Stopped

[hungpham2017]

This doesn't happen to me. Anyways, I made a little fix in both master and dev branch.

Can you go the mcu directory and pull the new file?

git pull origin

and see if it fixes your problem?

[shahid-sattar]

Hi Hung, Thanks for your patience. Yes, it seems working now. See below. I tried also to plot 2D BS which didn't work for some reason (1 generated 2D k-mesh by using other method, may be for this reason). I will check it again and will see if there is any problem. Meanwhile, thanks a lot for your help and making it available for others.

[hungpham2017]

Great! I am glad it worked. and yeah, the 2D band calculation needs to be run with the KPOINTS file which contains the k-points plane generated by MCU. I am working on the process of packaging the package so people can easily install the package using pip or conda. It would be the first official release of MCU. In the meantime, let me know if you have any other questions.