elenakusevska Goto Github PK

astra-db-chatbot-starter

boron_clusters_global_opt

Algorithm for global optimization of small boron clusters

chemicalsymmetryapp

Chemical Symmetry on the web (in progress)

cloud_hpc

A repo with notes, scripts, and source code for running hpc codes on clusters of VMs

data_science_for_chemistry_with_python

Some examples of applications of data science in chemistry

dgr_from_opt_and_sp_results

Calculate free energies of reaction from calculations using a lower level of theory for optimization and a higher level of theory for single point calculation

favorite_fonts

Favorite Fonts

fortran_exercises

Exercises in Fortran 90/95

hexacolorcodes

Color palettes I've used and a few other hexadecimal color codes

image_processing_in_python

Libraries in python and algorithms for image processing

integration_developer_assessment

linux_notes

Personal notes for setting up linux

main-project-repo

Repository containing the directory tree of a main project where the subproject from subproject-repo will be included using git rebase.

molecular_symmetry

Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).

most_visited_websites

(in progress)

mozioapi

Testing API usage

nics_prepare_input

Program and scripts to prepare and process NICS calculations.

notes_on_python_package_management

openmp_exercises

Notes and source code for practicing OpenMP

portfolio.github.io

My portfolio (in progress)

portfolio_app

public_policy_voting_models

Let's look at some interesting parallel examples and their implementation

pyspark_notes

PySpark_Notes

python_exercises

I like to store old exercises because sometimes it's useful :)

random_color_combinations

What makes people like a color combination?

reaction_constants

Determines the reaction constants for hydrogen/deuterium exchange reactions using the partition functions.

reading_assistant

Upload a file and display and read the text from that file

scripts_for_comp_chem_jobs

Scripts for making some things easier on the computational center

spsa_fdsa

Fortran implementation of the SPSA and FDSA algorithms

spsa_fdsa_molecules

Python implementation of SPSA and FDSA for finding a minimum on the potential energy surface of a molecule (geometry optimization)