danieleongari Goto Github PK

ac-bo-hackathon.github.io

accdb

A Computational Chemistry DataBase

aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.

aiida-database

AiiDA database for structures and molecules

aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

aiida-qeq

AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

aiida-raspa

The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net

aiida-zeopp

AiiDA plugin for zeo++

aiidalab-epfl-lsmo

ase-notebook

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.

atomistic_tools

awesome-design-of-experiments

Curated list of resources for the Design of Experiments (DOE)

awesome-italian-reddit

Popular subreddits in Italian language or related to Italy

awesome_atomistic_visualizations

Collection of packages to visualize the atomistic structure of molecules and crystals, tested on Python 3.9.

blends

BlenDS - a framework for an intuitive specification of the design space for blends of components.

calc_pe

Calculator for the CO2 parasitic energy, given CO2 and N2 isotherms

cheshire-cat

Open source and customizable AI architecture

cot_reports

cot_reports is a Python library for fetching the Commitments of Trader reports of the Commodity Futures Trading Commission (CFTC). The following COT reports are supported: Legacy Futures-only, Legacy Futures-and-Options Combined, Supplemental Futures-and-Options Combined, Disaggregated Futures-only, Disaggregated Futures-and-Options Combined, Traders in Financial Futures (TFF) Futures-only and Traders in Financial Futures (TFF) Futures-and-Options Combined.

cp2k-workchain-visualizer

Jupyter notebook for visualizing & monitoring the output of cp2k WorkChains

cp2k_utils

CP2K utilities

cp2k_wfncombine

(DEPRECATED) Tool to combine WFNs from different isolated fragments into a single one to use as an educated restart

cp2k_wfntools

Tools for managing CP2K's wavefunctions

curated-cofs

Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs

curated-mofs

curated-zeos

definitive_screening_design

Definitive Screening design of experiments

demographic_model_page

A GitHub Page for the interactive visualization of my demographic model

dft_grid

Simple DFT code based on a grid (no basis set)

egulp

Program extracted from GULP that can compute very efficiently Qeq charges in periodic systems

eqeq

Charge equilibration method for crystal structures