Beast code in Giters

Juanvi Alegre-Requena's repositories

aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Language:PythonMIT93 6 33

robert

Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

Language:PythonMIT27 3 10

IRC_to_com

Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.

Language:PythonMIT2 10

aqme-feedstock

A conda-smithy repository for aqme.

BSD-3-Clause000

cclib

Parsers and algorithms for computational chemistry logfiles

Language:PythonBSD-3-Clause000

cclib-data

Computational chemistry logfiles used as regression tests by cclib

Language:Roff000

GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Language:PythonMIT000

robert-feedstock

A conda-smithy repository for robert.

BSD-3-Clause000