霍顿的故事:科学软件开发十年的经验教训
Matthew Chan1, Toon Verstraelen2, Alireza Tehrani3
1Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S-4L8, Canada.
The Journal of chemical physics
|April 23, 2024
概括
霍顿是一个免费的,开源的电子结构包,已经发展了十年. 它的现代软件开发原理和模块化设计使其易于修改和扩展,用于量子化学研究.
科学领域:
- 计算化学计算化学
- 量子化学软件开发 量子化学软件开发
背景情况:
- 霍顿是一个免费的,开源的电子结构包.
- 它的发展是由研究利益驱动的,但旨在扩展性.
研究的目的:
- 解释霍顿原理和结构的演变.
- 为了回顾最新版本 (v2.3) 的功能.
- 讨论支持电子结构理论研究的未来方向.
主要方法:
- 坚持现代软件开发原则 (模块化,可读性,测试等). ) 的情况.
- 在Python 3中使用C++组件的主要实现.
主要成果:
- 霍顿已经发展了十多年,强调现代软件开发实践.
- 最新的版本 (v2.3) 为电子结构计算提供了全面的功能.
- 该包旨在提供研究界的灵活性和易于修改.
结论:
- 霍顿的设计促进了社区贡献和扩展.
- 该软件的位置很好,可以支持电子结构理论的未来进展.
- 它对质量和现代发展的承诺确保了其持续的相关性.
相关概念视频
Heuristics
84
Heuristics are problem-solving strategies that use mental shortcuts to simplify decision-making. Unlike algorithms, which must be followed precisely to achieve a correct result, heuristics offer a general problem-solving framework. They save time and energy but can sometimes lead to less rational decisions.
People often rely on heuristics when faced with an overload of information, limited time, low importance of the decision, limited information, or when a heuristic readily comes to mind. For...
People often rely on heuristics when faced with an overload of information, limited time, low importance of the decision, limited information, or when a heuristic readily comes to mind. For...
84
Hindsight Biases
3.4K
Hindsight bias leads you to believe that the event you just experienced was predictable, even though it really wasn’t. In other words, you knew all along that things would turn out the way they did. Can you relate this to the phrase "Hindsight is 20/20" now?
3.4K
Avoidance Learning and Learned Helplessness
1.7K
Avoidance learning and learned helplessness are critical concepts in understanding behavioral responses to negative stimuli.
Avoidance learning occurs when an organism learns that a specific behavior can prevent an unpleasant outcome. For example, a student who receives a bad grade may start studying harder to avoid future poor grades. This behavior persists even when the negative outcome is no longer present. Avoidance learning is powerful because it maintains behavior in the absence of the...
Avoidance learning occurs when an organism learns that a specific behavior can prevent an unpleasant outcome. For example, a student who receives a bad grade may start studying harder to avoid future poor grades. This behavior persists even when the negative outcome is no longer present. Avoidance learning is powerful because it maintains behavior in the absence of the...
1.7K
Trial and Error and Algorithm
112
A problem-solving strategy is a plan of action used to find a solution. Different strategies have distinct action plans. Trial and error involves trying different solutions until one works. For instance, to fix a broken printer, you might check ink levels, ensure the paper tray isn't jammed, and verify the printer's connection to your laptop. This method can be time-consuming but is commonly used. Thomas Edison, for example, used trial and error to find a suitable filament for the light...
112
Pascal's Law
8.5K
In 1653, the French philosopher and scientist Blaise Pascal published "Treatise on the Equilibrium of Liquids," which discussed the principles of static fluids. A static fluid is a fluid that is not in motion. When a fluid is not flowing, we say that the fluid is in static equilibrium. If the fluid is water, we say it is in hydrostatic equilibrium. For a fluid in static equilibrium, the net force on any part of the fluid must be zero; otherwise, the fluid will start to flow. Pascal...
8.5K
Cognitive Learning
238
Cognitive learning is based on purposive behavior, incidental learning, and insight learning.
E. C. Tolman's theory of purposive behavior emphasizes that much behavior is goal-directed. He argued that to understand behavior, we must look at the entire sequence of actions leading to a goal. For instance, high school students study hard, not just due to past reinforcement but also to achieve the goal of getting into a good college.
Tolman introduced the idea that behavior is influenced by...
E. C. Tolman's theory of purposive behavior emphasizes that much behavior is goal-directed. He argued that to understand behavior, we must look at the entire sequence of actions leading to a goal. For instance, high school students study hard, not just due to past reinforcement but also to achieve the goal of getting into a good college.
Tolman introduced the idea that behavior is influenced by...
238


