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Tyberius
Tyberius
5:28 PM
4
Q: Predicting the magnetic behaviour of Mn doped SmFeO3

k2_2009I am trying to predict the magnetic order transformations in Mn doped SmFeO3 using the MagneticStructureEnumerator class of pymatgen. Attached is the error message: OSError Traceback (most recent call last) <ipython-input-1-4d89c9b376bb> in <module> 37 from ...

anti-ferromagnetic pymatgen
Welcome to the site! As written, I think it will be tough for other users to answer your question. Please include any input files or scripts you are running, as well as the commands you are using to run them. — Tyberius ♦ Jul 4 at 17:37
Thank you for adding the error traceback! Based on looking up this type of error, it seems to be an issue with the install or your overall Python environment. You may need to reinstall this package and make sure you are getting a compatible for your operating system. If that doesn't work, I think we will still need to see your script to diagnose the problem. — Tyberius ♦ Jul 5 at 2:17
@tyberius Thanks a lot ,Silly Question : What install ? — k2_2009 Jul 5 at 12:57
Did you have to install pymatgen, for example using pip or conda? You may need to uninstall it and reinstall it. — Tyberius ♦ Jul 5 at 13:04
did that ,it still doesnt work. Its returning the same error. — k2_2009 Jul 5 at 19:08
Looking at the code for pymatgen on Github, I found this passage in enumlib_caller.py (the part of the code that causes your error based on the traceback): "This module depends on a compiled enumlib with the executables enum.x and makestr.x available in the path. Please download the library at github.com/msg-byu/enumlib and follow the instructions in the README to compile these two executables accordingly." It looks like unless you have also installed these external programs, your code won't work. — Tyberius ♦ Jul 5 at 19:22
Thanks a lot,will try — k2_2009 Jul 6 at 7:21
@Tyberius Am still getting the same error. — k2_2009 Jul 6 at 8:23
@Tyberius Thanks ......its almost resolved. By path which path do you mean? ,i have added it to the path on jupyter but am still getting the same error inspite of a working enumlib with all neccessary files . Do I need to add enumlib to a particular file? — k2_2009 Jul 8 at 17:06
I know Jupyter can sometimes complicate adding imports/dependencies. Are you able to get this running if you just called python from the commandline/terminal? Your system Path is a variable you can set on your computer that lets it know where to search for programs you want to run (the specifics depend on your operating system). — Tyberius ♦ Jul 8 at 17:13
No, will try thanks. — k2_2009 Jul 9 at 18:10
@Tyberius I have added it to my system path, am still getting the same error.Nope cant get this running from the command line as I have connected to the MPRester database via the materials project website.I reinstalled enumlib and checked its functionality (its running perfectly) ,however this program is still returning the same error. On another note I was wondering if there were some online notebooks which had integrated these modules into themselves. Do you know of any? — k2_2009 Jul 9 at 18:28
 
Materials Project
Materials Project
Materials Project - Materials Science Community…: Cerium and Holmium entries give 500 error
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Hello, for the past few days at least, the page for ground state Ce and Ho are not loading: https://materialsproject.org/materials/mp-567332/ https://materialsproject.org/materials/mp-10659/ 1 post - 1 participant Read full topic

 
Tyberius
Tyberius
@k2_2009 since it looks like you resolved your problem based on your new question, you can add an answer explaining how you wound up fixing things.
 
 
4 hours later…
Materials Project
Materials Project
10:02 PM
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posted on July 15, 2021 by Ajay

Hello everyone, I am running glassy polymer simulation in lammps. I choose a box that is 1/3rd volume filled with glassy polymer chains(1000 chains). then I equilibrate this box and maintained zero pressure inside the box. Now I am filling 1/3rd volume by another 1000 chains. now we get some positive pressure in our system. can anyone explain why we are getting some positive pre…

 

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