dsirianni Goto Github PK

academic-kickstart

awesome-cv

:page_facing_up: Awesome CV is LaTeX template for your outstanding job application

bindertest

Tests the binder-ability for a Psi4-enabled repo.

bootcamp2019

Central repository for 2019 Summer Data Science Bootcamp instructional materials.

cdsg_soc_2016

Welcome to the CDS Group's Summer of Code 2015!

hitex

Centralizes high-level LaTeX templates, macros, styles, and themes into a single repository.

hugo-academic

📝 The website builder for Hugo. Build and deploy a beautiful website in minutes!

meghna-hugo

Meghna Hugo Template

molssi-sss-2017

Computer Architecture and C++ courses from the MolSSI Software Summer School

openchemistry

Supermodule containing submodules and external project to build all components

planets

Planetary information for familiarization with git & GitHub basics

psi4

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

psi4-openmm-interface

Minimal interface between Psi4 and OpenMM that allows passing of molecular systems between each program. Additionally, some helpful tools are included such as spherical addition of solvent (because adding solvent other than water doesn't work with addSolvent in OpenMM), calculation of bond lengths, angles, dihedrals, and unique conformation searching.

psi4_api-docs

Introduction to interactive quantum chemistry with Psi4 as a Python module.

psi4education

Psi4Education Labs

psi4media

logos, pictures, posters for the Psi4 project

psi4numpy

Combining Psi4 and Numpy for education and development.

qc_json_schema

A JSON Schema for Quantum Chemistry

qcdb

quantum chemistry common driver and databases

qcdb-sandbox

Databases and Interoperability in Quantum Chemistry

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

resp2

RESP plugin for PSI4

rinrus

Residue Interaction Network ResidUe Selector (RINRUS) public release

sage

Main repository of SageMath. Now open for Issues and Pull Requests.

scholar.py

A parser for Google Scholar, written in Python

scicompforchemists

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

skillsworkshop2017

skillsworkshop2018

Repository containing resources and assignments for the IDEaS Summer Skills Workshop 2018.