nomad-parser-plugins-atomistic

https://github.com/nomad-coe/atomistic-parsers

Last synced: 6 months ago · JSON representation ·

Repository

Basic Info

Host: GitHub
Owner: nomad-coe
License: apache-2.0
Language: Python
Default Branch: develop
Size: 499 MB

Statistics

Stars: 7
Watchers: 2
Forks: 5
Open Issues: 27
Releases: 9

Created about 4 years ago · Last pushed 6 months ago

Metadata Files

Readme License Citation

README.md

This is a collection of the NOMAD parsers for the following atomistic codes.

Each of the parsers will read the relevant input and output files and provide all information in NOMAD's unified Metainfo based Archive format.

Preparing code input and output file for uploading to NOMAD

NOMAD accepts .zip and .tar.gz archives as uploads. Each upload can contain arbitrary files and directories. NOMAD will automatically try to choose the right parser for you files. For each parser (i.e. for each supported code) there is one type of file that the respective parser can recognize. We call these files mainfiles as they typically are the main output file a code. For each mainfile that NOMAD discovers it will create an entry in the database that users can search, view, and download. NOMAD will associate all files in the same directory as files that also belong to that entry. Parsers might also read information from these auxillary files. This way you can add more files to an entry, even if the respective parser/code might not directly support it.

To create an upload with all calculations in a directory structure:

zip -r <upload-file>.zip <directory>/*

Go to the NOMAD upload page to upload files or find instructions about how to upload files from the command line.

Using the parser

You can use NOMAD's parsers and normalizers locally on your computer. You need to install NOMAD's pypi package:

pip install nomad-lab

To parse code input/output from the command line, you can use NOMAD's command line interface (CLI) and print the processing results output to stdout:

nomad parse --show-archive <path-to-file>

To parse a file in Python, you can program something like this: ```python import sys from nomad.cli.parse import parse, normalize_all

match and run the parser

archive = parse(sys.argv[1])

run all normalizers

normalize_all(archive)

get the 'main section' section_run as a metainfo object

sectionrun = archive.sectionrun[0]

get the same data as JSON serializable Python dict

pythondict = sectionrun.mtodict() ```

Developing the parser

Create a virtual environment to install the parser in development mode:

pip install virtualenv virtualenv -p `which python3` .pyenv source .pyenv/bin/activate

Install NOMAD's pypi package:

pip install nomad-lab

Clone the atomistic parsers project and install it in development mode:

git clone https://github.com/nomad-coe/atomistic-parsers.git atomistic-parsers pip install -e "atomistic-parsers[dev]"

How to cite this work

Ladines, A.N., Chang, T., Daelman, N., Fekete, A., Ghiringhelli, L.M., Himanen, L., Ilyas, A., Mohr, B. Pizarro, Rudzinski, J.F., & Scheidgen, M Atomistic Parsers [Computer software]. https://doi.org/10.5281/zenodo.13851190

Owner

Name: NOMAD CoE and Laboratory
Login: nomad-coe
Kind: organization
Email: contact@nomad-lab.eu

Website: https://nomad-lab.eu/
Twitter: NoMaDCoE
Repositories: 102
Profile: https://github.com/nomad-coe

This organisation of the Novel Materials Discovery (NOMAD) Center of Excellence and Laboratory develops FAIR tools for materials-science data.

Citation (CITATION.cff)

cff-version: 1.2.0
title: Atomistic Parsers
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Alvin Noe
    family-names: Ladines
    orcid: 'https://orcid.org/0000-0003-0077-2097'
  - given-names: Theodore
    family-names: Chang
    orcid: 'https://orcid.org/0000-0002-4911-0230'
  - given-names: Nathan
    family-names: Daelman
    orcid: 'https://orcid.org/0000-0002-7647-1816'
  - given-names: Adam
    family-names: Fekete
    orcid: 'https://orcid.org/0000-0002-6263-897X'
  - given-names: Luca M.
    family-names: Ghiringhelli
    orcid: 'https://orcid.org/0000-0001-5099-3029'
  - given-names: Lauri
    family-names: Himanen
    orcid: 'https://orcid.org/0000-0002-3130-8193'
  - given-names: Ahmed
    family-names: Ilyas
    orcid: 'https://orcid.org/0009-0009-8636-5740'
  - given-names: Bernadette
    family-names: Mohr
    orcid: 'https://orcid.org/0000-0003-0903-0073'
  - given-names: José M.
    family-names: Pizarro
    orcid: 'https://orcid.org/0000-0002-6751-8192'
  - given-names: Joseph F.
    family-names: Rudzinski
    orcid: 'https://orcid.org/0000-0003-3403-640X'
  - given-names: Markus
    family-names: Scheidgen
    orcid: 'https://orcid.org/0000-0002-8038-2277'
doi: 10.5281/zenodo.13851190
repository-code: 'https://github.com/nomad-coe/atomistic-parsers'
abstract: >-
  `atomistic-parsers` is a plugin for the NOMAD software (https://zenodo.org/doi/10.5281/zenodo.8366162)
  providing parsers for a variety of simulation codes, primarily focused on those supporting classical
  representations or methods.

license: Apache-2.0

GitHub Events

Total

Create event: 19
Release event: 3
Issues event: 15
Delete event: 9
Member event: 1
Issue comment event: 35
Push event: 45
Pull request review event: 57
Pull request review comment event: 60
Pull request event: 28
Fork event: 4

Last Year

Create event: 19
Release event: 3
Issues event: 15
Delete event: 9
Member event: 1
Issue comment event: 35
Push event: 45
Pull request review event: 57
Pull request review comment event: 60
Pull request event: 28
Fork event: 4

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 63
Total pull requests: 102
Average time to close issues: 3 months
Average time to close pull requests: 10 days
Total issue authors: 7
Total pull request authors: 11
Average comments per issue: 1.41
Average comments per pull request: 1.77
Merged pull requests: 91
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 10
Pull requests: 33
Average time to close issues: 5 days
Average time to close pull requests: 5 days
Issue authors: 5
Pull request authors: 6
Average comments per issue: 0.2
Average comments per pull request: 1.64
Merged pull requests: 27
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

JFRudzinski (51)
Bernadette-Mohr (4)
ladinesa (3)
schumannj (2)
fxcoudert (1)
leojbeck (1)
DanielYang59 (1)

Pull Request Authors

JFRudzinski (57)
ladinesa (50)
Bernadette-Mohr (9)
blueraft (6)
lauri-codes (4)
markus1978 (2)
leojbeck (1)
cecizag (1)
mohammadnakhaee (1)
fekad (1)
JosePizarro3 (1)

Top Labels

Issue Labels

delay to new parser plugins (3) enhancement (2) backlog (2) bug (1)

Pull Request Labels

backlog (1)

Packages

Total packages: 1
Total downloads:
- pypi 6,413 last-month

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 9
Total maintainers: 2

pypi.org: nomad-parser-plugins-atomistic

Collection of NOMAD parsers for atomistic codes.

Documentation: https://nomad-parser-plugins-atomistic.readthedocs.io/
License: Apache License Version 2.0, January 2004 http://www.apache.org/licenses/ TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION 1. Definitions. "License" shall mean the terms and conditions for use, reproduction, and distribution as defined by Sections 1 through 9 of this document. "Licensor" shall mean the copyright owner or entity authorized by the copyright owner that is granting the License. "Legal Entity" shall mean the union of the acting entity and all other entities that control, are controlled by, or are under common control with that entity. For the purposes of this definition, "control" means (i) the power, direct or indirect, to cause the direction or management of such entity, whether by contract or otherwise, or (ii) ownership of fifty percent (50%) or more of the outstanding shares, or (iii) beneficial ownership of such entity. "You" (or "Your") shall mean an individual or Legal Entity exercising permissions granted by this License. "Source" form shall mean the preferred form for making modifications, including but not limited to software source code, documentation source, and configuration files. "Object" form shall mean any form resulting from mechanical transformation or translation of a Source form, including but not limited to compiled object code, generated documentation, and conversions to other media types. "Work" shall mean the work of authorship, whether in Source or Object form, made available under the License, as indicated by a copyright notice that is included in or attached to the work (an example is provided in the Appendix below). "Derivative Works" shall mean any work, whether in Source or Object form, that is based on (or derived from) the Work and for which the editorial revisions, annotations, elaborations, or other modifications represent, as a whole, an original work of authorship. For the purposes of this License, Derivative Works shall not include works that remain separable from, or merely link (or bind by name) to the interfaces of, the Work and Derivative Works thereof. "Contribution" shall mean any work of authorship, including the original version of the Work and any modifications or additions to that Work or Derivative Works thereof, that is intentionally submitted to Licensor for inclusion in the Work by the copyright owner or by an individual or Legal Entity authorized to submit on behalf of the copyright owner. For the purposes of this definition, "submitted" means any form of electronic, verbal, or written communication sent to the Licensor or its representatives, including but not limited to communication on electronic mailing lists, source code control systems, and issue tracking systems that are managed by, or on behalf of, the Licensor for the purpose of discussing and improving the Work, but excluding communication that is conspicuously marked or otherwise designated in writing by the copyright owner as "Not a Contribution." "Contributor" shall mean Licensor and any individual or Legal Entity on behalf of whom a Contribution has been received by Licensor and subsequently incorporated within the Work. 2. Grant of Copyright License. Subject to the terms and conditions of this License, each Contributor hereby grants to You a perpetual, worldwide, non-exclusive, no-charge, royalty-free, irrevocable copyright license to reproduce, prepare Derivative Works of, publicly display, publicly perform, sublicense, and distribute the Work and such Derivative Works in Source or Object form. 3. Grant of Patent License. Subject to the terms and conditions of this License, each Contributor hereby grants to You a perpetual, worldwide, non-exclusive, no-charge, royalty-free, irrevocable (except as stated in this section) patent license to make, have made, use, offer to sell, sell, import, and otherwise transfer the Work, where such license applies only to those patent claims licensable by such Contributor that are necessarily infringed by their Contribution(s) alone or by combination of their Contribution(s) with the Work to which such Contribution(s) was submitted. If You institute patent litigation against any entity (including a cross-claim or counterclaim in a lawsuit) alleging that the Work or a Contribution incorporated within the Work constitutes direct or contributory patent infringement, then any patent licenses granted to You under this License for that Work shall terminate as of the date such litigation is filed. 4. Redistribution. You may reproduce and distribute copies of the Work or Derivative Works thereof in any medium, with or without modifications, and in Source or Object form, provided that You meet the following conditions: (a) You must give any other recipients of the Work or Derivative Works a copy of this License; and (b) You must cause any modified files to carry prominent notices stating that You changed the files; and (c) You must retain, in the Source form of any Derivative Works that You distribute, all copyright, patent, trademark, and attribution notices from the Source form of the Work, excluding those notices that do not pertain to any part of the Derivative Works; and (d) If the Work includes a "NOTICE" text file as part of its distribution, then any Derivative Works that You distribute must include a readable copy of the attribution notices contained within such NOTICE file, excluding those notices that do not pertain to any part of the Derivative Works, in at least one of the following places: within a NOTICE text file distributed as part of the Derivative Works; within the Source form or documentation, if provided along with the Derivative Works; or, within a display generated by the Derivative Works, if and wherever such third-party notices normally appear. The contents of the NOTICE file are for informational purposes only and do not modify the License. You may add Your own attribution notices within Derivative Works that You distribute, alongside or as an addendum to the NOTICE text from the Work, provided that such additional attribution notices cannot be construed as modifying the License. You may add Your own copyright statement to Your modifications and may provide additional or different license terms and conditions for use, reproduction, or distribution of Your modifications, or for any such Derivative Works as a whole, provided Your use, reproduction, and distribution of the Work otherwise complies with the conditions stated in this License. 5. Submission of Contributions. Unless You explicitly state otherwise, any Contribution intentionally submitted for inclusion in the Work by You to the Licensor shall be under the terms and conditions of this License, without any additional terms or conditions. Notwithstanding the above, nothing herein shall supersede or modify the terms of any separate license agreement you may have executed with Licensor regarding such Contributions. 6. Trademarks. This License does not grant permission to use the trade names, trademarks, service marks, or product names of the Licensor, except as required for reasonable and customary use in describing the origin of the Work and reproducing the content of the NOTICE file. 7. Disclaimer of Warranty. Unless required by applicable law or agreed to in writing, Licensor provides the Work (and each Contributor provides its Contributions) on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied, including, without limitation, any warranties or conditions of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A PARTICULAR PURPOSE. You are solely responsible for determining the appropriateness of using or redistributing the Work and assume any risks associated with Your exercise of permissions under this License. 8. Limitation of Liability. In no event and under no legal theory, whether in tort (including negligence), contract, or otherwise, unless required by applicable law (such as deliberate and grossly negligent acts) or agreed to in writing, shall any Contributor be liable to You for damages, including any direct, indirect, special, incidental, or consequential damages of any character arising as a result of this License or out of the use or inability to use the Work (including but not limited to damages for loss of goodwill, work stoppage, computer failure or malfunction, or any and all other commercial damages or losses), even if such Contributor has been advised of the possibility of such damages. 9. Accepting Warranty or Additional Liability. While redistributing the Work or Derivative Works thereof, You may choose to offer, and charge a fee for, acceptance of support, warranty, indemnity, or other liability obligations and/or rights consistent with this License. However, in accepting such obligations, You may act only on Your own behalf and on Your sole responsibility, not on behalf of any other Contributor, and only if You agree to indemnify, defend, and hold each Contributor harmless for any liability incurred by, or claims asserted against, such Contributor by reason of your accepting any such warranty or additional liability. END OF TERMS AND CONDITIONS APPENDIX: How to apply the Apache License to your work. To apply the Apache License to your work, attach the following boilerplate notice, with the fields enclosed by brackets "[]" replaced with your own identifying information. (Don't include the brackets!) The text should be enclosed in the appropriate comment syntax for the file format. We also recommend that a file or class name and description of purpose be included on the same "printed page" as the copyright notice for easier identification within third-party archives. Copyright [yyyy] [name of copyright owner] Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.apache.org/licenses/LICENSE-2.0 Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.
Latest release: 1.0.8
published 7 months ago

Versions: 9
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 6,413 Last month

Rankings

Dependent packages count: 10.3%

Average: 34.3%

Dependent repos count: 58.2%

Maintainers (2)

JFRudzinski ladinesa