danieleongari/cp2k_wfntools

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Created about 6 years ago
Updated about 6 years ago

danieleongari/cp2k_wfntools

danieleongari

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Tools for managing CP2K's wavefunctions

CURATED-COFs

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

awesome-design-of-experiments

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

hf_szabo

Minimal basis STO-3G Hartree-Fock calculation on HeH+

egulp

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

definitive_screening_design

Definitive Screening design of experiments

Jupyter Notebook

pandas-chaining-ninja

Pandas Chaining Ninja is a CheatSheet-like repo that helps you to writing pandas code in a more readable and maintainable way.

soft

Split-Operator Fourier Transform in a one-dimensional potential

mol-tdn

Thermodynamic properties of molecular fluids

nasty_cifs

A collection of problematic cif structures

pyDAOE

A collection of utilities for the analysis of experiments.

Jupyter Notebook

calc_pe

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

manage_crystal

Manages crystal files for conversion and much more!

saturdaymorningdsprojects

Fun projects analysing interesting data

Jupyter Notebook

cp2k_wfncombine

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

CURATED-ZEOs

md_nve_molsim

Example of MD in NVE ensamble inspired to the course MOLSIM2016

msoft

Split-Operator Fourier Transform on multiple surfaces

aiida-database

AiiDA database for structures and molecules

investing_economic_indicators

List of economic indicators from Investing.com

matching_isodb_csd

Matching isotherms from the NIST-ISODB to the crystal structures in the CSD

Jupyter Notebook