Pinned Repositories
BeaconUtils
Computational Chemistry utilities (converters, data extractors etc.) created in the BEACON research group
molgraph
Python modules for molecular graphs extracted from software implementing QTAIM
AIMPAC2-Suite
A suite of software built around AIMPAC2
BrowserBox
:cyclone: BrowserBox is Web application virtualization via zero trust remote browser isolation and secure document gateway technology. Embed secure unrestricted webviews on any device in a regular webpage. Multiplayer embeddable browsers, open source!
chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
compchemtools
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Cube-Toolz
Python tool to manipulate Gaussian cube files
molgraph
Python module for parsing and manipulation of molecular graphs as defined by QTAIM
PsiZoo
An index of DFT and other electron structure methods.
QuantVec
QuantVec - The successor to AIMPAC2-Suite (https://github.com/srk/AIMPAC2-Suite).
srk's Repositories
srk/QuantVec
QuantVec - The successor to AIMPAC2-Suite (https://github.com/srk/AIMPAC2-Suite).
srk/AIMPAC2-Suite
A suite of software built around AIMPAC2
srk/BrowserBox
:cyclone: BrowserBox is Web application virtualization via zero trust remote browser isolation and secure document gateway technology. Embed secure unrestricted webviews on any device in a regular webpage. Multiplayer embeddable browsers, open source!
srk/molgraph
Python module for parsing and manipulation of molecular graphs as defined by QTAIM
srk/PsiZoo
An index of DFT and other electron structure methods.
srk/chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
srk/compchemtools
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
srk/Cube-Toolz
Python tool to manipulate Gaussian cube files
srk/example_datasets_eigenvector_directed_ethane
Example datasets for eigenvector-directed trajectory calculation in ethane
srk/horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
srk/Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
srk/orbkit
A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
srk/plugins
OPNsense plugin collection
srk/Research-Lab-Website
This is a simple static research lab website template which can be used by college students / professors.
srk/styles
Official repository for Citation Style Language (CSL) citation styles.
srk/TopoMS
Topological Analysis for Molecular Systems
srk/traitsui
TraitsUI: Traits-capable windowing framework