GoodVibes | Calculate quasi-harmonic free energies

by bobbypaton Python Version: v3.0.1 License: MIT

X-Ray Key Features Code Snippets Community Discussions(2)Vulnerabilities Install Support

kandi X-RAY | GoodVibes Summary

GoodVibes is a Python library. GoodVibes has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.

[DOI] GoodVibes is a Python program to compute thermochemical data from one or a series of electronic structure calculations. It has been used since 2015 by several groups, primarily to correct the poor description of low frequency vibrations by the rigid-rotor harmonic oscillator treatment. The current version includes thermochemistry at variable temperature/concentration, various quasi-harmonic entropy and enthalpy schemes, automated detection of frequency scaling factors, D3-dispersion corrections calculations, Boltzmann averaging, duplicate conformer detection, automated tabulation and plotting of energy profiles, and error checking. Developed by [Robert Paton] [Ignacio Funes-Ardoiz] and members of the [Paton Research Group, Colorado State] [Guilian Luchini] [Juan V. Alegre-Requena] and [Yanfei Guan] . Integration with Travis CI testing by [Jaime Rodríguez-Guerra] with additions from Guilian Luchini.

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Quality

Security

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GoodVibes has a low active ecosystem.

It has 65 star(s) with 32 fork(s). There are 14 watchers for this library.

It had no major release in the last 12 months.

There are 2 open issues and 28 have been closed. On average issues are closed in 68 days. There are 1 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of GoodVibes is v3.0.1

Quality

GoodVibes has 0 bugs and 0 code smells.

Security

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

GoodVibes code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

GoodVibes is licensed under the MIT License. This license is Permissive.

Permissive licenses have the least restrictions, and you can use them in most projects.

Reuse

GoodVibes releases are available to install and integrate.

Build file is available. You can build the component from source.

Installation instructions are not available. Examples and code snippets are available.

GoodVibes saves you 1431 person hours of effort in developing the same functionality from scratch.

It has 3197 lines of code, 59 functions and 9 files.

It has high code complexity. Code complexity directly impacts maintainability of the code.

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GoodVibes Key Features

No Key Features are available at this moment for GoodVibes.

GoodVibes Examples and Code Snippets

No Code Snippets are available at this moment for GoodVibes.

Community Discussions

Trending Discussions on GoodVibes

Creating a back button with noActionBar

pandas between time is not working

QUESTION

Creating a back button with noActionBar

Asked 2018-Mar-13 at 18:25

I'm a couple days into learning Android development and I'll admit my code is not pretty, as I have a few weeks of Java under my belt on top of this. I'm trying to create a back button on my 2nd main activity page to get back to the 1st main activity, but the only solutions I've come across are while using the toolbar. How would you go about adding this function while using noActionBar?

Main Activity xml

...

ANSWER

Answered 2018-Mar-13 at 08:50

First of all you have to add a required toolbar and after making the toolbar you put the button inside the toolbar like following;

Update your xml layout file as,

Source https://stackoverflow.com/questions/49248726

QUESTION

pandas between time is not working

Asked 2017-Dec-06 at 03:56

I want to filter morning tweets from a 1-month tweet dataset. The column date originally was a timestamp column therefore I converted it to date time, index, and use between time. But it returns an empty data frame. What's wrong?

...

ANSWER

Answered 2017-Dec-06 at 03:13

You're getting nothing back because you don't have any entries between those timestamps. Here's an example, with your data:

Source https://stackoverflow.com/questions/47664952

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

Vulnerabilities

No vulnerabilities reported

Install GoodVibes

You can download it from GitHub.
You can use GoodVibes 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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