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2020-software-fellow-posters

blobs

Cube files plotting machine

chm673

Computational Quantum Chemistry - Spring 2020

chm673-1

Information page for CHM673 course

compchemscripts

Various scripts for computational chemistry

crystalatte

Set of scripts to automate the calculation of crystal lattice energies.

cubeprob

Plot cube file from Psi4 using matplotlib

geometry_analysis

A sample package

hf_and_mp2

libefp

Parallel implementation of the Effective Fragment Potential Method

molssi-workshop

A repository for the MolSSI cms workshop

moly

Molecular Visualization powered by Plotly

molyexamples

Documentation, examples and tutorials

msf_2020a

n2v

n(r) to v(r). Density-to-potential Inversion Suite

n2v_examples

Jupyter Notebook examples for n2v module

numerov

Numerov Algorithm for Harmonic Oscillator in 1D

op_machinelearning

Keep it Cheap! Original Proposal for PHD Candidacy

partition

pdft

Fragment based calculations for density functional theory

personal_config_files

plotly.py

The interactive graphing library for Python (includes Plotly Express) :sparkles:

psi4

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

psi4education

Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.

psi4numpy

Combining Psi4 and Numpy for education and development.

psicode-hugo-website

soon to be replacement for psicode.org (was https://admiring-tesla-08529a.netlify.com/)

psiembed

Python code designed for projection-based embedding calculations

pycadmium

Solve the Kohn-Sham equations on a prolate spheroidal grid.

python-package-best-practices

https://molssi-education.github.io/python-package-best-practices/

qcarchiveexamples

Getting started docs, examples, tutorials, and use cases.