pyar
cclib
| pyar | cclib | |
|---|---|---|
| 1 | 3 | |
| 19 | 314 | |
| - | 2.9% | |
| 3.3 | 9.7 | |
| 6 months ago | 6 days ago | |
| Python | Python | |
| GNU General Public License v3.0 only | BSD 3-clause "New" or "Revised" License |
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For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
pyar
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Help-Can't find library
What do you mean I can't install it? What did you try? Cuz I just found the repo and the instructions are pretty clear
cclib
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Easy way to get Cartesian coordinates from Gaussian output files?
Try this python library https://cclib.github.io
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Parse Comp Chem Log Files in a Centralized Way
Have you seen cclib? Could be inspiration for what hasn’t been done yet.
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Is there a program like GoodVibes but for Orca?
What you're looking for is cclib: https://github.com/cclib/cclib
What are some alternatives?
xyz2mol - Converts an xyz file to an RDKit mol object
deepqmc - Deep learning quantum Monte Carlo for electrons in real space
molextract - Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way
octadist - A tool for calculating distortion parameters in coordination complexes.
pennylane - PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
denorm - Denormalized and aggregated tables for PostgreSQL.
nablaDFT - nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
deepchem - Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
thermoanalysis - Stand-alone thermochemistry in python for ORCA and Gaussian.