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aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

arc

ARC - Automatic Rate Calculator

ase-examples

A series of ASE examples, introducing the basic functionality and how to use the interfaces for cp2k, gpaw, lammps, openkim, quantum-espresso and siesta. All dependencies are available on conda-forge.

aspen_hysys_python

Aspen HYSYS - Python connection

aspenplus-python-interface

Aspen Plus - Python interface which acts as an API to automate the design synthsis. It includes all variables for RADFRAC, DSTWU, Flash2, RYield, RPlug, RCSTR, Heater, Mixer, Splitter. It includes a optimization library implementation from scipy

automated-rate-law-extraction

Rate equation proposal tool developed for catalytic reactions

benchmarks

c-python-and-hysys

Use the c# and python to connect and optimze the hysys model

castep-linear-response-u

Example for calculating U value in DFT+U using CASTEP with the ab inito linear response method

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

chemengdppy

Python code for mechanical design, sizing & capex/opex calculations for chemical plant equipment

crow

Repository for creating a new MOOSE based application

deprecated-quantum-espresso

[DEPRECATED] Please use https://github.com/QEF/q-e instead

dft_adsorption

Using Quantum Espresso to compute the binding energy of CO2 on Cu(111)

dft_qe_beginner_tutorial

Esercitazioni DFT con quantum espresso

fixedbedreactor

fixedbedreactordesign

hello-phasefield

some exercises in phasefield modelling solved in MATLAB

hfhsl2021

Exercises for the Hartree-Fock Workshop for the Han-sur-Lesse Winterschool of 2021

hpc-phase_field

This is a software package for simulation of micro-structure evolution using phase field model

hysys-connection-excel-matlab-python-unity

Connection scripts for Aspen Hysys with Excel (VBA), Matlab, Python and Unity

hysys-matlab-link

Linking Matlab and Aspen Hysys through COM technology ("actxserver")

ices

Project Report and Documentation

importer

linear-scaling-tests

Tests of linear scaling relationships implemented in RMG-Cat

matlab-fitness-hysys

Functions to allow MATLAB optimization algorithms to interface with HYSYS simulations

matlab2python

Simple matlab2python converter

meoh-analysis

cantera scripts for analyzing MeOH model on Cu(111)

meoh-synthesis

Methanol synthesis on Cu

methanol_synthesis_catalytic_hidrogenation_co2