9 projects
nano-qmflows
Derivative coupling calculation
Nano-Utils
Utility functions used throughout the various nlesc-nano repositories.
Auto-FOX
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
AssertionLib
A package for performing assertions and providing informative exception messages.
nlesc-CAT
A collection of tools designed for the automatic construction of chemical compounds.
Nano-CAT
A collection of tools for the analysis of nanocrystals.
Data-CAT
A databasing framework for the Compound Attachment Tools package (CAT).
nlesc-flamingo
Compute and filter molecular properties
CP2K-Parser
A package for converting CP2K input files into PLAMS-compatible dictionaries.
