pyquante is a simple and lightweight Python module designed to provide quantum chemistry tools for your applications.
pyquante is a package for quantum chemistry programming, designed to ease the development process for any Python user.
pyquante is designed to help to carry out quantum mechanical calculations as easily as possible, with an emphasis on scalability and usability.
It has been built with python developers in mind, and follows the conventions for good python programming style.
pyquante incorporates both the CP2K and GAMESS software packages, and is built on top of NumPy to allow a very fast and efficient vectorized implementation.
Details:
pyquante is a Python implementation of the QMDD module, which utilizes the CP2K and GAMESS software packages for the QM and QM/MM calculations.
This module comes with a precompiled library for the CP2K and GAMESS packages. It can be loaded with the standard python library function
library(“pyquante”)
This module has the following structure:
pyquante/
Includes
pyquante/pyquante/__init__.py
pyquante/pyquante/__main__.py
pyquante/pyquante/distance.py
pyquante/pyquante/energy.py
pyquante/pyquante/libquante.py
pyquante/pyquante/matching.py
pyquante/pyquante/matching/__init__.py
pyquante/pyquante/matching/optimize.py
pyquante/pyquante/matching/optimize/__init__.py
pyquante/pyquante/matching/optimize/update_aee.py
pyquante/pyquante/matching/optimize/update_anl.py
pyquante/pyquante/matching/optimize/update_aue.py
pyquante/pyquante/matching/optimize/update_auesd.py
pyquante/pyquante/matching/optimize/update_gg.py
pyquante/pyquante/matching/optimize/update_he.py
pyquante/pyquante/matching/optimize/update_heq.py
pyquante/pyquante/matching/optimize/update_hfx.py
pyquante/pyquante/matching/optimize/update_hm.py
pyquante/pyquante/matching
pyquante Activation Code is a package for Python developers working in quantum chemistry. It consists of python modules (previously known as python wrappers) for several quantum chemical codes, a few python procedures (functions), and some simple python scripts.
The basic functionality provided by pyquante Product Key can be summarized in the following chapters:
– [pyquante Product Key modules] for accessing three popular quantum chemistry packages: Gaussian, GAMESS, and NWChem
– A [pyquante Crack For Windows Procedures] section
– [pyquante Scripts] are all related to the 3D printing of quantum chemistry results
About the pyquante modules:
pyquante modules help the user of quantum chemistry codes to separate their code
from the quantum chemistry application software. Most of the libraries provided
by pyquante are quite simple and easy to use. The only known limitation of pyquante modules is the lack of support for (at least) the Gaussian program.
And a note about electronic structure calculations:
Gaussian, GAMESS, NWChem are the most popular electronic structure code
programs in the world. pyquante modules are actually designed to make it easy
for any user to run electronic structure calculations using Gaussian, GAMESS,
or NWChem. In other words, pyquante is more than a standard set of libraries for
the mentioned quantum chemistry packages. pyquante modules can also be used to
access other electronic structure code packages: SD, CECI, P4, MP2, PBE, etc.
As pyquante modules are python packages, they can be integrated in any other
python applications. In fact, pyquante is extensively tested to run as separate
python packages in multiple cases.
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Here are some of the third party tutorials for pyquante modules:
If you have any question or find any limitation of the pyquante modules, please let me know. I will try to answer your question as soon as possible.
Code de pyquante:
The code of pyquante can be found at:
The version of pyquante can be found at:
Copyright 2009 – 2010 Mahdi Itab
Files with the same name may have different owners.
If you find files of this project that you own, please consider
6a5afdab4c
pyquante is a package for quantum chemistry coding, designed to ease the development process for any Python user.
pyquante was initially developed to be a simple Python module to access the universal QUANTUM ESPRESSO suite of tools and provides their functionality to PyQt4 as the only intermediate between a classical user and the quantum application.
pyquante is currently in its second version, which implements the standalone version of a chemistry-related application.
pyquante does not only provide an interface to the QUANTUM ESPRESSO suite of tools, but also its own small module for the calculation of molecular properties like geometry and energy.
There is also an interface for the PyQT4 module for graphical display and the manipulation of molecules.
The package supports simple and complex structures, contains several data types, and allows to operate with vectors, matrices, and 3D structures.
There are utilities for the calculation of bond distances, total energy and optical properties of molecules, and images for visualization of a molecule.
pyquante is a Python module that should be available through the use of PIP or easy_install.
So if you are interested in quantum chemistry, you will find pyquante to be a useful package.
pyquante is available on the setuptools site:
pyquante is a simple and lightweight Python module designed to provide quantum chemistry tools for your applications.
pyquante is a package for quantum chemistry coding, designed to ease the development process for any Python user.
pyquante was initially developed to be a simple Python module to access the universal QUANTUM ESPRESSO suite of tools and provides their functionality to PyQt4 as the only intermediate between a classical user and the quantum application.
pyquante is currently in its second version, which implements the standalone version of a chemistry-related application.
pyquante does not only provide an interface to the QUANTUM ESPRESSO suite of tools, but also its own small module for the calculation of molecular properties like geometry and energy.
There is also an interface for the PyQT4 module for graphical display and the manipulation of molecules.
The package supports simple and complex structures, contains several data types, and allows to operate with vectors, matrices, and 3D structures.
There are utilities for the calculation of bond distances,
pyquante is designed to help users working in chemical problem solving.
pyquante’s goals are:
1. Provide a quantum chemistry library for Python
2. Provide a simple development framework for different quantum chemistry codes
3. Aim to provide a development framework, and a collection of code for performing quantum chemistry calculations.
Also accessible from the pyquante module is a very compact quantum chemistry calculator (named QuantumCalculator). This calculator can be used to perform standard quantum chemistry calculations on any molecular system, as well as perform the CASSCF, CASPT2, and NEVPT2 methods.
pyquante uses pyqt4 and qwt5 graphical tools to perform some basic line-drawing and plotting. You can access the graphical tools from pyquante as well as other pyquante functions.
Other Features
There are many methods for performing quantum chemistry calculations
These include Hartree Fock, MP2, MP3 and GPHF
Many of the methods are implemented as a module and user-functions are provided to help develop code to perform calculations.
There are also many ways for performing variational and perturbative calculations
Such as CASSCF, CASPT2, NEVPT2, MN2, MCTDHF, CASCI and NEVPT1.
It is also possible to perform the coupled cluster method CCSD and CCSDT by using pyquante and pyqt4.
pyquante includes a collection of pyqt4 containers to use with the pyquante module
Containers can be used to store data-objects like molecules, basis functions, or density matrices.
Containers also provide user-functions for manipulating data-objects.
pyquante can be installed with pip (sudo pip install pyquante)
pip also needs pyqt4 and qwt5 to be installed. which would resolve the issue
and why the question had to be resolved no matter what. It’s going to be closed as long as we live in the world of perpetual beta, and that isn’t acceptable.
The site is brand new and barely a year old. We’ve only had a month and a half of experience with the site, and the level of activity is positively skyrocketing. This is an active site, it’s growing, and it needs to be preserved.
I, personally, have taken actions to maintain and preserve this site. I’ve helped to improve FAQ
Minimum specs:
Windows XP/Vista
2GHz processor
1GB RAM
20GB of free space
Recommended specs:
2GB RAM
System requirements:
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