perses | expanded ensembles to explore chemical space

by choderalab Python Version: 0.10.1 License: MIT

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

kandi X-RAY | perses Summary

perses is a Python library typically used in Simulation applications. perses 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.

Experiments with expanded ensemble simulation to explore chemical and mutational space.

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Quality

Security

License

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Support

perses has a low active ecosystem.

It has 137 star(s) with 39 fork(s). There are 23 watchers for this library.

It had no major release in the last 12 months.

There are 215 open issues and 415 have been closed. On average issues are closed in 171 days. There are 19 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of perses is 0.10.1

Quality

perses has 0 bugs and 0 code smells.

Security

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

perses code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

perses 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

perses releases are available to install and integrate.

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

Installation instructions, examples and code snippets are available.

perses saves you 46998 person hours of effort in developing the same functionality from scratch.

It has 55322 lines of code, 887 functions and 100 files.

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

Top functions reviewed by kandi - BETA

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

Generalized SMC
Report progress
Activate annealing worker
Wrapper function to run a function
Free energies in the work
Remove outliers from a w
Get the forward work for a given project
Bootstrap a distribution function
Return a dict of cmdclass for the given cmdclass
Extract the version information
Enumerate conformations for a model
Performs anneal decomposition on the sampler
Determine the extra angles to be used to generate extra angles
Plot the comparison
Extract version information from VCS
Generate LiPD plots
Write experimental data to a csv file
Generate soland topologies
This function checks the Alchemical Algorithm for the Algorithm
Get the results of perses calculations
Instantiates the particles in the network
Performs an equilibration on the model
Runs the symmetry operation
Create a versioneer config file
Run a setup script
Performs an algorithm for the algorithm 4
Determine which torsion should be used to grow

Get all kandi verified functions for this library.

perses Key Features

No Key Features are available at this moment for perses.

perses Examples and Code Snippets

No Code Snippets are available at this moment for perses.

Community Discussions

Trending Discussions on perses

How can I reproduce docker commands seen in docker hub image layers?

QUESTION

How can I reproduce docker commands seen in docker hub image layers?

Asked 2021-Dec-07 at 21:27

I am wondering how it is possible to reproduce the docker commands seen in this docker image. The image copies certain versions of clang and gcc, which is something I wish to do in my own dockerfile. I cannot use the linked docker image, as it contains many commands that are unnecessary for the work I want to do.

The very first command is
ADD file:2cddee716e84c40540a69c48051bd2dcf6cd3bd02a3e399334e97f20a77126ff in /

Further down, there are many similar COPY commands. I wish to reproduce the following command in my own dockerfile:
COPY dir:49371ba683da700cabfad7284da39bd2144aa0c46086c3015a74737d7be6b51e in /compilers/clang/3.4.2

The command copies clang-3.4.2 into the given folder. I am unsure how I can do the same, or even what the hash is/means.

...

ANSWER

Answered 2021-Dec-07 at 21:27

I tried looking, but I couldn't find the Dockerfile used to create the image. There is another way though.

It's quite a large image and I'm on a terrible internet connection, so I haven't tested this myself, but one thing you can do is copy the things you need from the image into a new one of your own like this

Source https://stackoverflow.com/questions/70264305

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

Vulnerabilities

No vulnerabilities reported

Install perses

See our installation instructions here.
In a fresh conda environment:.

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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