carlosevmoura

Fanpy

Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

shinpokered

Mostly-vanilla hack of Pokémon Red/Blue focused on bugfixes and trainer ai

gfortran-for-macOS

GNU Fortran (and GCC) compilers for macOS

opt_einsum

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

MOKIT

Orbital transfer and automatic multi-reference calculation for quantum chemistry

deltascf-aims

An application to automate core level spectroscopy simulations in FHI-aims

SwiftDefaultApps

Replacement for RCDefaultApps, written in Swift.

prism

Python-based implementation of electronic structure theories for simulating spectroscopic properties

sqa_plus

Enhanced implementation of Second Quantization Algebra

getThermo

A tool to obtain thermodynamic properties of chemical systems selecting normal modes which describes vibrational movement

blog-posts

Auxiliary files for my blog posts in carlosevmoura.org

CompChemTools

Personal scripts to simplify computational chemistry activities

isGAMESS

A script to automate calculation of inner-shell electronic excited states using IS-MCSCF method in GAMESS

pyscf

Python module for quantum chemistry

IBM-Data-Science-Professional-Certificate

My Personal Files from IBM Data Science Professional Certificate

regex-exercises

Exercise test framework for Regular Expression tutorial

courses-notes

Sharing notes from courses and textbooks studies

fcc_tools

Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

datamol

Molecular Processing Made Easy.

natural-orbitals

A class to calculate different types of natural orbitals based on the output of electronic structure code.

Difference-Density-Natural-Orbitals

Density Difference Natural Orbitals: Calculates the excitation number and promotion number. Produces the Density Difference Natural orbitals for a electronic excitation.

solvation-analysis

A comprehensive tool for analyzing liquid solvation structure.

auto-terminal-profile

🧑‍💻 Automatic dark / light mode for macOS Terminal

sneg

sneg is a Mathematica package for performing algebraic calculation with non-commuting operators in many-particle physics

PyPaperBot

PyPaperBot is a Python tool for downloading scientific papers using Google Scholar, Crossref, and SciHub.

mpc-autofill

Print automation software (leveraging MakePlayingCards) for your tabletop gaming community

Proximity

A tool to assemble Magic: The Gathering proxies from a set of template images

respondo

gator