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22 votes
9 answers
9k views

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 ...
Jack's user avatar
  • 15.2k
20 votes
7 answers
6k views

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: ...
Jose Pinto's user avatar
13 votes
3 answers
256 views

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 ...
Fracton's user avatar
  • 271