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1. cclib.github.ioOverview — cclib 1.8.1 documentation

   cclib.github.io

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   cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The goals of cclib are centered around the reuse of data obtained from these programs and contained in output files, specifically:

   • How to install

     This page describes how to download, install and use the...

   • How to parse and write

     The cclib package provides four scripts to parse and write...

   • Parsed data (version 1.8)

     Parsed data (version 1.8.1) This is a list of all the data...

   • Parsed data notes

     Psi normally tracks five different values, as described in...

   • Calculation methods

     Calculation methods . The following methods in cclib allow...

   • Bridges to other packages

     Hirshfeld Population Analysis . An example code below...

   • Development

     An example of a past finished release is 1.8.. Update the...

   • Changelog

     Transition to Python 3 (Python 2.7 will still work) Add a...

2. github.com › cclib › cclibGitHub - cclib/cclib: Parsers and algorithms for computational...

   github.com › cclib › cclib

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   cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way.

3. cclib.github.io › how_to_installHow to install — cclib 1.8.1 documentation - GitHub Pages

   cclib.github.io › how_to_install

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   This page describes how to download, install and use the basic functionality of cclib. Requirements. Before you install cclib, you need to make sure that you have the following: Python (at least version 3.7 is recommended) NumPy (at least version 1.15 is recommended)

4. cclib.github.io › how_to_parseHow to parse and write — cclib 1.8.1 documentation - GitHub Pages

   cclib.github.io › how_to_parse

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   The cclib package provides four scripts to parse and write data: ccget, ccwrite, cda, and ccframe. ccget is used to parse attribute data from output files. ccwrite has the ability to list out all valid attribute data that can be parsed from an output format.

5. www.geeksforgeeks.org › python-libraries-to-knowTop 20 Python Libraries To Know in 2024 - GeeksforGeeks

   www.geeksforgeeks.org › python-libraries-to-know

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   2 Φεβ 2024 · What are some popular Python libraries every developer should explore? The top Python libraries include NumPy, Pandas, Matplotlib, TensorFlow, PyTorch, Scikit-learn, Requests, Keras, Seaborn, Plotly, NLTK, Beautiful Soup, Pygame, Gensim, spaCy, SciPy, Theano, PyBrain, Bokeh, and Hebel.

6. github.com › topics › cclibcclib · GitHub Topics · GitHub

   github.com › topics › cclib

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   Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

7. realpython.com › python-bindings-overviewPython Bindings: Calling C or C++ From Python – Real Python

   realpython.com › python-bindings-overview

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   Are you a Python developer with a C or C++ library you’d like to use from Python? If so, then Python bindings allow you to call functions and pass data from Python to C or C++ , letting you take advantage of the strengths of both languages.