alexvakimov's repositories
pyxaid-code
The main branch of the Pyxaid code
chronusq_public
The public repository of the Chronus Quantum (ChronusQ) Software Package
Cyber_Training_Workshop_2023
CyberTraining workshop 2023
Derivatory
The collection of important detailed derivations of various theoretical and computational chemistry formalisms
eigen-git-mirror
Git mirror of the official Eigen's repository -- PULL REQUEST MUST BE SENT TO: https://bitbucket.org/eigen/eigen
ISDB
Input (and) Structure Data Base
machine-learning-project-walkthrough
An implementation of a complete machine learning solution in Python on a real-world dataset. This project is meant to demonstrate how all the steps of a machine learning pipeline come together to solve a problem!
molssi_teach_the_teachers_2019
Materials from the MolSSI's "Teach the Teachers Workshop"
polarization_integrals
Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842
python_scripting_cms
Python Data and Scripting course for computational chemists
qmflows-namd
Package to calculate several properties related to the Nonadiabatic behaviour of a molecular system.
SC-IVR-Code-Package
The SC-Corr Code Package is a FORTRAN-based program that contains various ways of computing the real-time correlation function under the semiclassical initial value representation.
StrapDown.js
:sparkles: StrapDown.js is an awesome javascript tool to quickly publish nice-looking web-pages in pure Markdown :pencil:, with no server side compilation :sunglasses: →
test_CHE512
test github repo
workshop-template
Rendering of the workshop-template site