{"title":"SciPy Tools Plenary on Matplotlib","authors":"Elliott de Andrade","doi":"10.25080/majora-342d178e-029","DOIUrl":"https://doi.org/10.25080/majora-342d178e-029","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":" 68","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132012270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Speeding Up Molecular Dynamics Trajectory Analysis with MPI Parallelization","authors":"Edis Jakupovic, O. Beckstein","doi":"10.25080/majora-1b6fd038-019","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-019","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"320 ","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133490157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Pandera: Going Beyond Pandas Data Validation","authors":"Niels Bantilan","doi":"10.25080/gerudo-f2bc6f59-010","DOIUrl":"https://doi.org/10.25080/gerudo-f2bc6f59-010","url":null,"abstract":"—Data quality remains a core concern for practitioners in machine learning, data science, and data engineering, and many specialized packages have emerged to fulfill the need of validating and monitoring data and models. However, as the open source community creates new data processing frameworks - notably, new highly performant entrants such as Polars - existing data quality frameworks need to catch up to support them, and in some cases, the Python community more broadly creates new data validation libraries for these new data frameworks. This paper outlines pandera’s motivation and challenges that took it from being a pandas-only data validation framework [1] to one that is extensible to other non-pandas-compliant dataframe-like libraries. It also provides an informative case study of the technical and organizational challenges associated with expanding the scope of a library beyond its original boundaries.","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131600364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Distributed statistical inference with pyhf powered by funcX","authors":"M. Feickert","doi":"10.25080/majora-1b6fd038-023","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-023","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128808586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"seaborn-image : image data visualization in Python","authors":"S. Jariwala","doi":"10.25080/majora-1b6fd038-016","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-016","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128777372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"SciPy Tools Plenary: scikit-image annual update","authors":"Gregory Lee","doi":"10.25080/majora-1b6fd038-02a","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-02a","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123719127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Irfan Alibay, Lily Wang, Fiona B. Naughton, Ian M. Kenney, J. Barnoud, Richard J. Gowers, O. Beckstein
{"title":"MDAKits: A Framework for FAIR-Compliant Molecular Simulation Analysis","authors":"Irfan Alibay, Lily Wang, Fiona B. Naughton, Ian M. Kenney, J. Barnoud, Richard J. Gowers, O. Beckstein","doi":"10.25080/gerudo-f2bc6f59-00a","DOIUrl":"https://doi.org/10.25080/gerudo-f2bc6f59-00a","url":null,"abstract":"—The reproducibility and transparency of scientific findings are widely recognized as crucial for promoting scientific progress. However, when it comes to scientific software, researchers face many barriers and few incentives to ensure that their software is open to the community, thoroughly tested, and easily accessible. To address this issue, the MDAKits framework has been developed, which simplifies the process of creating toolkits for the MDAnalysis simulation analysis package (https://www.mdanalysis.org/) that follow the basic principles of FAIR (findability, accessibility, interoperability, and reusability). The MDAKit framework provides a cookiecutter template, best practices documentation, and a continually validated registry. Registered kits are continually tested against the latest release and development version of the MDAnalysis library and their code health is indicated with badges. Users can browse the registry frontend (https://mdakits.mdanalysis.org/) to find new packages, learn about associated publications, and assess the package health in order to make informed decisions about using a MDAKit in their own research. The criteria for registering an MDAKit (open source, version control, documentation, tests) are similar to the criteria required for publishing a paper in a software journal, so we encourage and support publication in, e.g., the Journal of Open Source Software, creating further academic incentive for researchers to publish code. Through the MDAKits framework, we aim to foster the creation of a diverse ecosystem of sustainable community-driven downstream tools for MDAnalysis and hope to provide a blueprint for a model for growing communities around other scientific packages.","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"65 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121109090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Awkward Array","authors":"J. Pivarski","doi":"10.25080/majora-1b6fd038-024","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-024","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130922038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Adopting static typing in scientific projects","authors":"Predrag Gruevski, Colin Carroll","doi":"10.25080/majora-1b6fd038-021","DOIUrl":"https://doi.org/10.25080/majora-1b6fd038-021","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129611977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"To a Billion and Beyond: How to Visually Explore, Compare and Share Large Quantitative Datasets with HiGlass","authors":"Peter Kerpedjiev, Nezar Abdennur, Fritz Lekschas","doi":"10.25080/MAJORA-7DDC1DD1-01C","DOIUrl":"https://doi.org/10.25080/MAJORA-7DDC1DD1-01C","url":null,"abstract":"","PeriodicalId":364654,"journal":{"name":"Proceedings of the Python in Science Conference","volume":"56 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133244743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}