espaloma | Extensible Surrogate Potential of Ab initio

by choderalab Python Version: 0.3.0 License: MIT

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

kandi X-RAY | espaloma Summary

espaloma is a Python library. espaloma 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.

espaloma: Extensible Surrogate Potential Optimized by Message-passing Algorithms .

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Quality

Security

License

Reuse

Support

espaloma has a low active ecosystem.

It has 139 star(s) with 16 fork(s). There are 14 watchers for this library.

It had no major release in the last 12 months.

There are 37 open issues and 15 have been closed. On average issues are closed in 53 days. There are 11 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of espaloma is 0.3.0

Quality

espaloma has 0 bugs and 0 code smells.

Security

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

espaloma code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

espaloma 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

espaloma 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.

It has 12288 lines of code, 488 functions and 119 files.

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

Top functions reviewed by kandi - BETA

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

Create a OpenMM system from a directed graph
Return a forcefield instance
Create a homogeneous homogeneous homogeneous linkage matrix from a homogenous relationship
Return the relationship indices for a given atom
Concatenate a sequence of indices
Returns a dict of the command class to use
Extract the version information
Get the project root directory
Create a ConfigParser object from root
Subtracts non - bonded forces from a molecule
Run the simulation
Takes a list of results from multiple training and testcases
Create a versioneer config file
Write experimental data to a csv file
Run the model
Performs the forward computation
Get the energy graph for the given record
Run relative perturbation
Convert a hdf5 file into an ephemaset
Create a graphviz graph from OpenF_toolkit
Create a directed graph from an OEM molecule
Create a directed graph from a rdkit molecule
Fetches the TorsionDriveRecord for a TorsionDriveRecord
Scans the setup py file
Generate lorentz
Return a list of all the expected directory paths

Get all kandi verified functions for this library.

espaloma Key Features

No Key Features are available at this moment for espaloma.

espaloma Examples and Code Snippets

No Code Snippets are available at this moment for espaloma.

Community Discussions

No Community Discussions are available at this moment for espaloma.Refer to stack overflow page for discussions.

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

Vulnerabilities

No vulnerabilities reported

Install espaloma

You can download it from GitHub.
You can use espaloma 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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