Questions tagged [programming]
Questions about programming.
3
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How to master Fortran with minimal effort?
Fortran language is used in many first-principles matter modeling codes, such as VASP and QE. These codes usually include many ...
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Convert XYZ coordinates to Z-matrix
I want to make a python script that will load an xyz file. From the xyz parameters, I need to find the distance between atoms, angle and dihedral between atoms.
The file xyz have this structure:
...
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Improving my programming for computational chemistry/physics
What are some good textbooks or online resources to improve my skills in C++, C and Fortran, specifically for computational chemistry.
For example, I am interested in learning about parallelisation ...
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