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catmap

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

citesoft_py

citesoft_py_old

duecredit

Automated collection and reporting of citations for used software/methods/datasets

flask-share

Create social share component in Jinja2 template based on share.js.

frhodo

Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application

jdx_converter

This program is the JDX file converter that is used to read NIST mass spec data into a CSV format.

jsongrapher

jsongrapherexamples

Example files for JSON Grapher

k-means-constrained

K-Means clustering - constrained with minimum and maximum cluster size

kmcos

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

kmos

Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.

lammps-plumed-untouched

msresolve

MSRESOLVESG. A program for converting mass spectrometry signals to concentrations. Baseline corrections, smoothing, solving overlapping patterns, mass spectrometer tuning, and more.

msresolve_workshop

msresolvesg

peuqse

Parameter estimation for complex physical problems often suffers from finding ‘solutions’ that are not physically realistic. The PEUQSE software provides tools for finding physically realistic parameter estimates, graphs of the parameter estimate positions within parameter space, and plots of the final simulation results.

peuqseexamples

Repository that may be used for PEUQSE Examples in the future.

setup.py

📦 A Human's Ultimate Guide to setup.py.

sqertss

This page is a hint that the SQERTSS source code may be released publicly soon!

uncertainties

Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.

unittestersg

UnitTesterSG is for unit testing scientific/engineering outputs. It accommodates nested and even staggered array type structures, and mixed data types (like strings and integers etc). It also enables you to set numerical and absolute tolerances. Compatible with pytest.