View atomate on Snyk Open Source Advisor

Package Health Score

46 / 100

security
Security review needed
popularity
Limited
maintenance
Inactive
community
Sustainable

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Popularity

Limited

GitHub Stars: 246
Forks: 175
Contributors: 50

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package atomate, we found that it has been starred 246 times.

Security

Security review needed

Security and license risk for latest version

Release Date: Aug 25, 2023
Direct Vulnerabilities: 0
C
0
H
0
M
0
L
Indirect Vulnerabilities: 0
C
0
H
0
M
0
L
License Risk: 0
H
6
M
0
L

All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

BSD-3-Clause

Security Policy

We found a way for you to contribute to the project! Looks like atomate is missing a security policy.

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Maintenance

Inactive

Commit Frequency

Open Issues: 40
Open PR: 7
Last Release: 1 year ago
Last Commit: 10 months ago

Further analysis of the maintenance status of atomate based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Inactive.

An important project maintenance signal to consider for atomate is that it hasn't seen any new versions released to PyPI in the past 12 months, and could be considered as a discontinued project, or that which receives low attention from its maintainers.

In the past month we didn't find any pull request activity or change in issues status has been detected for the GitHub repository.

Community

Sustainable

Readme: Yes
Contributing.md: Yes
Code of Conduct: No
Contributors: 50
Funding: No

With more than 10 contributors for the atomate repository, this is possibly a sign for a growing and inviting community.

We found a way for you to contribute to the project! Looks like atomate is missing a Code of Conduct.

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Package

Python Versions Compatibility: ==3.10.*, ==3.8.*, ==3.9.*

Age: 8 years
Latest Release: 1 year ago
Dependencies: 17 Direct / 88 Total
Versions: 60
Maintainers: 0
Wheels: OS Independent

Not sure how to use atomate?

To help you get started, we've collected the most common ways that atomate is being used within popular public projects.

hackingmaterials / atomate / atomate / vasp / firetasks / run_calc.py View on Github

"no_handler": []
            }

        vasp_cmd = env_chk(self["vasp_cmd"], fw_spec)

        if isinstance(vasp_cmd, str):
            vasp_cmd = os.path.expandvars(vasp_cmd)
            vasp_cmd = shlex.split(vasp_cmd)

        # initialize variables
        job_type = self.get("job_type", "normal")
        scratch_dir = env_chk(self.get("scratch_dir"), fw_spec)
        gzip_output = self.get("gzip_output", True)
        max_errors = self.get("max_errors", CUSTODIAN_MAX_ERRORS)
        auto_npar = env_chk(self.get("auto_npar"), fw_spec, strict=False, default=False)
        gamma_vasp_cmd = env_chk(self.get("gamma_vasp_cmd"), fw_spec, strict=False, default=None)
        if gamma_vasp_cmd:
            gamma_vasp_cmd = shlex.split(gamma_vasp_cmd)

        # construct jobs
        if job_type == "normal":
            jobs = [VaspJob(vasp_cmd, auto_npar=auto_npar, gamma_vasp_cmd=gamma_vasp_cmd)]
        elif job_type == "double_relaxation_run":
            jobs = VaspJob.double_relaxation_run(vasp_cmd, auto_npar=auto_npar,
                                                 ediffg=self.get("ediffg"),
                                                 half_kpts_first_relax=self.get("half_kpts_first_relax", HALF_KPOINTS_FIRST_RELAX))
        elif job_type == "metagga_opt_run":
            jobs = VaspJob.metagga_opt_run(vasp_cmd, auto_npar=auto_npar,
                                                 ediffg=self.get("ediffg"),
                                                 half_kpts_first_relax=self.get("half_kpts_first_relax", HALF_KPOINTS_FIRST_RELAX))

        elif job_type == "full_opt_run":

View more ways to use atomate

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

Website (including documentation):
Help/Support:
Source:

If you find atomate useful, please encourage its development by citing the following paper in your research output:

Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol,
M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen,
J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain,
A., Atomate: A high-level interface to generate, execute, and analyze
computational materials science workflows. Comput. Mater. Sci. 139,
140-152 (2017).

atomate dependencies

custodian fireworks maggma monty networkx numpy pandas paramiko pydash pymatgen pymatgen-analysis-defects pymatgen-analysis-diffusion pymongo pyyaml ruamel-yaml scipy tqdm

FAQs

What is atomate?

atomate has implementations of FireWorks workflows for Materials Science. Visit Snyk Advisor to see a full health score report for atomate, including popularity, security, maintenance & community analysis.

Is atomate popular?

The python package atomate receives a total of 462 weekly downloads. As such, atomate popularity was classified as limited. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is atomate well maintained?

We found indications that atomate is an Inactive project. See the full package health analysis to learn more about the package maintenance status.

Is atomate safe to use?

While scanning the latest version of atomate, we found that a security review is needed. A total of 0 vulnerabilities or license issues were detected. See the full security scan results.

Last updated on 21 December-2024, at 05:28 (UTC).

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atomate

atomate has implementations of FireWorks workflows for Materials Science For more information about how to use this package see README

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Not sure how to use atomate?

atomate dependencies

FAQs

What is atomate?

Is atomate popular?

Is atomate well maintained?

Is atomate safe to use?

Build a secure application checklist

Select a recommended open source package

Scan your app for vulnerabilities

Fix identified vulnerabilities

Monitor for new issues

Package Health Score

Explore Similar Packages

Direct Usage Popularity

Security and license risk for latest version

Commit Frequency

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Keep your project healthy

Check your requirements.txt

Snyk Vulnerability Scanner

Not sure how to use atomate?

atomate dependencies

FAQs

What is atomate?

Is atomate popular?

Is atomate well maintained?

Is atomate safe to use?

Build a secure application checklist

Select a recommended open source package

Scan your app for vulnerabilities

Source Code

Open Source

Container

Config

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