nowriter | Write the natural orbitals to a molden file

by wpoely86 Python Version: Current License: GPL-2.0

X-Ray Key Features Code Snippets Community Discussions(1)Vulnerabilities Install Support

kandi X-RAY | nowriter Summary

nowriter is a Python library. nowriter has no bugs, it has no vulnerabilities, it has a Strong Copyleft License and it has low support. However nowriter build file is not available. You can download it from GitHub.

This is a plugin for PSI4 that writes the natural orbitals to a molden file for visualization. It's been tested on 9cb03c3ff (It will NOT work in 4.0b5). You will need a C++11 compiler (GCC 4.8 or Clang 3.4 will do). First generate a new makefile using: psi4 --new-plugin-makefile and compile the plugin using make. There is an example input.dat to show how you can use the plugin. The plugin doesn't calculate the naturals itself, you need to tell PSI4 to do that (using the detci module for example). This plugin will read the calculated naturals and write them out as a molden file. I recommand Jmol for visualizing. I've also added a script for Jmol to plot all the orbitals in a png file. I've used this plugin for my own purposes. It works for me but your mileage may vary. I've tried to put a couple of lines of comments in the code to explain how to works.

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Quality

Security

License

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Support

nowriter has a low active ecosystem.

It has 0 star(s) with 0 fork(s). There are 1 watchers for this library.

It had no major release in the last 6 months.

nowriter has no issues reported. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of nowriter is current.

Quality

nowriter has 0 bugs and 0 code smells.

Security

nowriter has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

nowriter code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

nowriter is licensed under the GPL-2.0 License. This license is Strong Copyleft.

Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.

Reuse

nowriter releases are not available. You will need to build from source code and install.

nowriter has no build file. You will be need to create the build yourself to build the component from source.

Top functions reviewed by kandi - BETA

kandi has reviewed nowriter and discovered the below as its top functions. This is intended to give you an instant insight into nowriter implemented functionality, and help decide if they suit your requirements.

Make absolute paths in flags .
Generates the flags for the given file .
Runs the plugin with the given name .
Example function .
Returns the directory of this script .

Get all kandi verified functions for this library.

nowriter Key Features

No Key Features are available at this moment for nowriter.

nowriter Examples and Code Snippets

No Code Snippets are available at this moment for nowriter.

Community Discussions

Trending Discussions on nowriter

Readers-writers problem with writer priority

QUESTION

Readers-writers problem with writer priority

Asked 2020-Jan-05 at 14:25

Problem

In the book "Little Book of Semaphores", p. 71, there is the following problem:

Write a solution to the readers-writers problem that gives priority to writers. That is, once a writer arrives, no readers should be allowed to enter until all writers have left the system.

I arrived at a solution, but it's a bit different from the one given in the book.

My solution

Shared variables:

...

ANSWER

Answered 2020-Jan-05 at 05:37

With your solution, the following situation is possible:

A new writer comes after writeSwitch.unlock(noReaders) but before noWriters.signal()
New writer executes writeSwitch.lock(noReaders)
A reader executes readSwitch.lock(noWriters), going into critical section even if there is a writer.

The book's solution wakes up waiting writers first before waking up the readers. Your solution wakes up readers first, and also allows readers to queue up at readSwitch.lock(noWriters) so they can run even if there is a writer waiting.

Source https://stackoverflow.com/questions/59594279

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install nowriter

You can download it from GitHub.
You can use nowriter like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

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