Custom FireWorks additions
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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.
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