| Title |
Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry
|
|---|---|
| Published in |
Journal of Cheminformatics, October 2016
|
| DOI | 10.1186/s13321-016-0169-8 |
| Pubmed ID | |
| Authors |
Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger, Tamas Kiss, Sonja Herres-Pawlis, Gabor Terstyanszky |
| Abstract |
In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in Quantum Chemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the Quantum Chemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation. |
X Demographics
The data shown below were collected from the profiles of 3 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 3 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 33% |
| Scientists | 1 | 33% |
| Science communicators (journalists, bloggers, editors) | 1 | 33% |
Mendeley readers
The data shown below were compiled from readership statistics for 22 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United Kingdom | 2 | 9% |
| Brazil | 1 | 5% |
| Unknown | 19 | 86% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 4 | 18% |
| Student > Master | 3 | 14% |
| Professor | 3 | 14% |
| Student > Doctoral Student | 2 | 9% |
| Student > Bachelor | 2 | 9% |
| Other | 3 | 14% |
| Unknown | 5 | 23% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 6 | 27% |
| Computer Science | 5 | 23% |
| Engineering | 3 | 14% |
| Agricultural and Biological Sciences | 2 | 9% |
| Medicine and Dentistry | 1 | 5% |
| Other | 0 | 0% |
| Unknown | 5 | 23% |
Attention Score in Context
This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 28 October 2016.
All research outputs
#15,207,446
of 24,143,470 outputs
Outputs from Journal of Cheminformatics
#755
of 891 outputs
Outputs of similar age
#184,164
of 320,545 outputs
Outputs of similar age from Journal of Cheminformatics
#24
of 27 outputs
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We're also able to compare this research output to 27 others from the same source and published within six weeks on either side of this one. This one is in the 11th percentile – i.e., 11% of its contemporaries scored the same or lower than it.