mmodel: A workflow framework to accelerate the development of experimental simulations.

mmodel: A workflow framework to accelerate the development of experimental simulations.
复制标题

DOI:
10.1063/5.0155617
复制
发表时间:
2023-04
期刊:
The Journal of chemical physics
影响因子:
--
通讯作者:
Peter Sun;J. Marohn
Peter Sun;J. Marohn
中科院分区:
其他
文献类型:
--
作者:
Peter Sun;J. Marohn

文献摘要

相似文献

模拟已成为设计和开发科学实验的重要组成部分。对复杂实验进行编码模拟的传统程序方法通常容易出错、难以解释且不灵活,因此很难合并算法更新、实验协议修改和实验参数循环等变化。我们提出了 mmodel,一个旨在加速实验模拟包编写的 Python 框架。 mmodel 使用图论方法来表示实验步骤,并且可以重写自己的代码来实现修改,例如添加循环来系统地改变模拟参数。该框架旨在避免重复工作,提高代码可读性和可测试性,并减少开发时间。
Simulation has become an essential component of designing and developing scientific experiments. The conventional procedural approach to coding simulations of complex experiments is often error-prone, hard to interpret, and inflexible, making it hard to incorporate changes such as algorithm updates, experimental protocol modifications, and looping over experimental parameters. We present mmodel, a Python framework designed to accelerate the writing of experimental simulation packages. mmodel uses a graph-theory approach to represent the experiment steps and can rewrite its own code to implement modifications, such as adding a loop to vary simulation parameters systematically. The framework aims to avoid duplication of effort, increase code readability and testability, and decrease development time.