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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
How to install. This page describes how to download, install...
- 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...
- How to install
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.
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.
How to install. 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)
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.
Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
1 Αυγ 2024 · You can find libraries in Python using the Python Package Index (PyPI) at https://pypi.org/. You can also use the pip tool to search for and install libraries directly from the command line. What is libraries in programming?
