atomate | powerful software for computational materials science | BPM library

by hackingmaterials Python Version: 1.1.0 License: Non-SPDX

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

kandi X-RAY | atomate Summary

atomate is a Python library typically used in Automation, BPM applications. atomate has no vulnerabilities, it has build file available and it has low support. However atomate has 113 bugs and it has a Non-SPDX License. You can install using 'pip install atomate' or download it from GitHub, PyPI.

atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.

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Quality

Security

License

Reuse

Support

atomate has a low active ecosystem.

It has 208 star(s) with 160 fork(s). There are 24 watchers for this library.

It had no major release in the last 12 months.

There are 41 open issues and 80 have been closed. On average issues are closed in 199 days. There are 3 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of atomate is 1.1.0

Quality

atomate has 113 bugs (1 blocker, 0 critical, 85 major, 27 minor) and 282 code smells.

Security

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

atomate code analysis shows 0 unresolved vulnerabilities.

There are 8 security hotspots that need review.

License

atomate has a Non-SPDX License.

Non-SPDX licenses can be open source with a non SPDX compliant license, or non open source licenses, and you need to review them closely before use.

Reuse

atomate releases are available to install and integrate.

Deployable package is available in PyPI.

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

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

atomate saves you 179587 person hours of effort in developing the same functionality from scratch.

It has 182136 lines of code, 624 functions and 251 files.

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

Top functions reviewed by kandi - BETA

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

R Return the WF - Hub - Hub - Weinberg model
Check if given path exists on sftp
Copy src to destination
Insert a directory
Generate a workflow for a workflow
Create a WF Scan functional for a given structure
Get a Fireworks object
Add tags to existing wf
Run BoltztrapMaterialsBuilder
Set the execution options of the workflow
Wrapper for wf_rscan_opt
Fit the response to the given data
Create a band structure for a given structure
Compute the WF - K edge for a given structure
Calculate a band structure based on a band structure
Calculate Boltztrap using Boltztrap
Run Materials Task builder
Returns a FrequencyFlatteningOptimizer for a given molecule
R Modify a wavefunction to a given structure
Calculate thermal expansion
Calculate Gibbs Gibbs temperatures
Compute free energy for a given structure
Run the MaterialsEullBuilder
Start the tags builder
Get the magnetic deformation from a structure
Generate a list of all surfaces for a given bulk structure

Get all kandi verified functions for this library.

atomate Key Features

No Key Features are available at this moment for atomate.

atomate Examples and Code Snippets

No Code Snippets are available at this moment for atomate.

Community Discussions

Trending Discussions on atomate

Conda incomplete creation of virtual environment after deleting previous environment directory

QUESTION

Conda incomplete creation of virtual environment after deleting previous environment directory

Asked 2017-Sep-17 at 22:33

I am new to Python/Linux. I was trying to set up a new virtual environment using conda. First I tried creating the virtual environment using

conda create -n atomate_env

I realized that this creates the virtual environment in the anaconda directory by default (/home/g2g/anaconda2/atomate_env). However, I wanted create the virtual environment elsewhere. I just deleted the directory of the previous virtual environment, instead of using (I think this where I screwed up)

conda env remove -yn atomate_env

Now I am trying the following

conda create -p /home/g2g/Atomate/atomate_env

to mention the path for creating the virtual environment. It shows me this

...

ANSWER

Answered 2017-Sep-17 at 22:33

You are already using the correct commands, except you are not specifying to conda that it should install anything into the new environment. You need to specify, for example

Source https://stackoverflow.com/questions/46263991

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

Vulnerabilities

No vulnerabilities reported

Install atomate

You can install using 'pip install atomate' or download it from GitHub, PyPI.
You can use atomate 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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