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Results tagged with python
Search options not deleted user 5723
Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.
5 votes
1 answer
5k views
How may I run a .py file in a Jupyter notebook?
In terminal, I run a python code like this way: python code.py file.txt Or it might also work as: . … /code.py file.txt Where the 'python' command is for running the job, 'code.py' is the python script and 'file.txt' is the file on which the code is working. …
- 891
3 votes
1 answer
696 views
2D charge density contour plot (how to get arbitrary 'Z' values in the plot using python)
I have got the contour plot with a python code (shown at the end). … Used Python Code for the contour plot import pandas as pd import matplotlib.pyplot as plt import numpy as np data=pd.read_csv('abc.gnu',delimiter=' ',header=None,engine='python') data_M=np.array( …
- 891
6 votes
2 answers
768 views
How to calculate the individual atomic charge from a cube file of charge density?
Here is the cube file: 3D charge density Here is the python code that can calculate the total charge from that cube file: #! … Levi): https://github.com/levilentz The above python script runs as python ChargeDensity.py si_pseudo.cube …
- 891
7 votes
3 answers
381 views
Extracting data from a file, using python or bash. Requesting help
Now, the 9 elements of the stress matrix can be represented by the following symbols: I need to use a python or bash code that will read each of those ‘OUTCAR’ files, and then it will save the data from …
- 891
2 votes
1 answer
118 views
Interstitial charge from a cube file: Need help in python coding
python script to determine the interstitial charge? … The following python script reads the charge density file and determines the total charge. …
- 891
2 votes
0 answers
22 views
Please suggest some training/tutorial for ML and AI
Provided that the learner has basic concepts of Python and has around one month time (or so) for the new course. …
- 891