jlhfw
Custom FireWorks extensions used by IMTEK Simulation, University of Freiburg
Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 5 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (8.1%) to scientific vocabulary
Repository
Custom FireWorks extensions used by IMTEK Simulation, University of Freiburg
Basic Info
- Host: GitHub
- Owner: jotelha
- License: mit
- Language: Python
- Default Branch: main
- Size: 478 KB
Statistics
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 1
- Releases: 1
Metadata Files
README.md
Custom FireWorks extensions
Johannes Hörmann, johannes.hoermann@imtek.uni-freiburg.de, Mar 2020
This repository contains custom fireworks tasks and helper scripts used for conducting computational parametric studies presented in
J. L. Hörmann, C. (刘宸旭) Liu, Y. (孟永钢) Meng, and L. Pastewka, “Molecular simulations of sliding on SDS surfactant films,” The Journal of Chemical Physics, vol. 158, no. 24, p. 244703, Jun. 2023, doi: 10.1063/5.0153397.
Quick start
Install the official FireWorks package, i.e. by pip install fireworks,
(https://github.com/materialsproject/fireworks) and subsequently make this
package available to your FireWorks environment, i.e. by
pip install jlhfw.
Custom FireTasks quick start
To use custom FireTasks within jlhfw, append
ADD_USER_PACKAGES:
- jlhfw.fireworks.user_objects.firetasks
to your ~/.fireworks/FW_config.yaml.
Configuration samples part of the FireWorks RocketLauncher Manager include this line already.
Owner
- Name: Johannes L. Hörmann
- Login: jotelha
- Kind: user
- Location: Freiburg. Germany
- Company: University of Freiburg
- Repositories: 6
- Profile: https://github.com/jotelha
Citation (CITATION.cff)
cff-version: 1.1.0 message: >- This repository contains custom Fireworks tasks and extensions used for orchestration of simulations published in J. L. Hörmann, C. (刘宸旭) Liu, Y. (孟永钢) Meng, and L. Pastewka, Molecular simulations of sliding on SDS surfactant films, The Journal of Chemical Physics, vol. 158, no. 24, p. 244703, Jun. 2023, doi: 10.1063/5.0153397. authors: - family-names: Hörmann given-names: Johannes Laurin orcid: 0000-0001-5867-695X title: jlhphd
GitHub Events
Total
- Release event: 1
- Delete event: 1
- Issue comment event: 1
- Push event: 6
- Pull request event: 3
- Create event: 3
Last Year
- Release event: 1
- Delete event: 1
- Issue comment event: 1
- Push event: 6
- Pull request event: 3
- Create event: 3
Packages
- Total packages: 1
-
Total downloads:
- pypi 10 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 1
- Total maintainers: 1
pypi.org: jlhfw
Custom FireWorks additions
- Homepage: https://github.com/jotelha/jlhfw
- Documentation: https://jlhfw.readthedocs.io/
- License: MIT
-
Latest release: 0.6.0
published over 1 year ago
Rankings
Maintainers (1)
Dependencies
- dill >=0.3.1.1
- dtool-create >=0.23.0
- dtool-lookup-api >=0.1.0
- dtoolcore >=3.17.0
- fireworks >=1.9.5
- jinja2 >=2.10
- jinja2-time >=0.2.0
- monty >=4.0.2
- paramiko >=2.4.2
- ruamel.yaml >=0.16.12
- six >=1.15.0