Package Usage: pypi: goodvibes

A python program to compute corrections to thermochemical data from frequency calculations
9 versions
Latest release: almost 3 years ago
162 downloads last month

View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/goodvibes

View more repository details: http://repos.ecosyste.ms/hosts/GitHub/repositories/patonlab%2FGoodVibes

Dependent Repos 1

patonlab/aqme Fork of jvalegre/aqme

Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!

Size: 98.8 MB - Last synced: about 1 year ago - Pushed: about 1 year ago