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Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

31 Mar

Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

2 Nov

X-Ray Diffraction (XRD) Pattern Simulator [C Program] Ver. 2 [Tutorial]

26 Oct

Structure Factor Calculator [C PROGRAM]

23 Oct

3D Trajectory Animated using Matplotlib (Python)

Compu geekOct 31, 2020Oct 31, 2020 Manas Sharma

Based on a lot of useful references especially (https://gist.github.com/neale/e32b1f16a43bfdc0608f45a504df5a84) here I share my code to plot the animated trajectory of a particle (in…

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3D Line or Scatter plot using Matplotlib (Python) [3D Chart]

Compu geekOct 31, 2020 Manas Sharma

If you ever want to plot some trajectory of particles then a 3D plot can be particularly useful. The following is a very…

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Animated plots using Matplotlib (Python) [SINE WAVE ANIMATION]

Compu geekOct 31, 2020Oct 31, 2020 Manas Sharma

OUTPUT: MP4 Video GIF [wpedon id=”7041″ align=”center”]

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Performing SYMBOLIC/ANALYTICAL Integration or Differentiation using PYTHON [TUTORIAL]

Compu geekAug 20, 2019 Manas Sharma

DEMO CODE: YouTube Tutorial [wpedon id=”7041″ align=”center”]

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Solving a System of Linear Equations using Python

Compu geekAug 19, 2019 Manas Sharma

In this brief blog post I post a small code that can be used to solve a system of linear equations using SciPy…

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Matrix Operations in Python using SciPy

Compu geekAug 19, 2019Aug 19, 2019 Manas Sharma

In this blog post, I demonstrate a Python code, that shows how to perform various matrix operations such as: 1. Defining a matrix,…

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Non-linear Curve Fitting using Python

Compu geekAug 19, 2019Aug 19, 2019 Manas Sharma

In this post, I show a sample code along with a YouTube tutorial that can be used to fit a set of data-points…

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Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

DFT Quantum EspressoMar 31, 2019Jun 19, 2019 Manas Sharma

Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…

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Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

DFT Numerical Analysis Programming Numerical Analysis Theory Quantum EspressoNov 2, 2018Nov 2, 2018 Manas Sharma

So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…

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X-Ray Diffraction (XRD) Pattern Simulator [C Program] Ver. 2 [Tutorial]

Miscellaneous Nanoscience and NanotechnologyOct 26, 2018Oct 26, 2018 Manas Sharma

This is the third and the final post on my series on writing a Powder XRD pattern (diffractogram) simulator from scratch using C.…

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Latest Articles

  • 3D Trajectory Animated using Matplotlib (Python)
    Oct 31, 2020
  • 3D Line or Scatter plot using Matplotlib (Python) [3D Chart]
    Oct 31, 2020
  • Animated plots using Matplotlib (Python) [SINE WAVE ANIMATION]
    Oct 31, 2020
  • Performing SYMBOLIC/ANALYTICAL Integration or Differentiation using PYTHON [TUTORIAL]
    Aug 20, 2019
  • Solving a System of Linear Equations using Python
    Aug 19, 2019
  • Matrix Operations in Python using SciPy
    Aug 19, 2019

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