jmsolano/denstoolkit

DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.

Language: C++ - Size: 15.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 13 - Forks: 6

theochem/cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

Language: Cuda - Size: 62.6 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 9 - Forks: 4

jeffrichardchemistry/scripyt-MWFN

Script to scrap text of multiwfn output

Language: Python - Size: 64.5 KB - Last synced at: 11 months ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

QiDawei98/Flower_Lane

Size: 14.6 KB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 0 - Forks: 0

aslozada/Stress_tensor

Patch to calculate the stress tensor matrix in Multiwfn.

Language: Fortran - Size: 4.72 MB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

kmlefran/subproptools

Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor

Language: Python - Size: 21.9 MB - Last synced at: about 1 month ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

srk/compchemtools

Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes

Language: Python - Size: 28.3 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1