From owner-chemistry@ccl.net Thu Apr 23 06:42:00 2020 From: "Carles Bo cbo#%#iciq.cat" To: CCL Subject: CCL:G: ioChem-BD: Open Source platform for CompChem Data Message-Id: <-54030-200423052134-16796-8p3/62L4ZFLtKBdTWfs0pA~!~server.ccl.net> X-Original-From: "Carles Bo" Date: Thu, 23 Apr 2020 05:21:25 -0400 Sent to CCL by: "Carles Bo" [cbo(0)iciq.cat] ioChem-BD comprises a series of web services that allow the whole scientific community to easily store, manage, and publish the results of computational chemistry research projects. In order to promote wider data sharing and reuse, and to credit those that share, ioChem-BD is fully Open Source since its version 2.0, thus allowing anyone to modify the code and implement new functionalities on the platform. You can download binary files and source code from the GitLab repository, or quickly start running your own services by using a Docker container. If, instead, you prefer to run an account in the servers hosted by the Barcelona Supercomputing Center (BSC-CNS), you can apply for a free user account. ioChem-BD is a unique platform for Computational Chemistry and related fields. The different modules allow researchers to analyse data created by their peers further, or to start new studies based on already existing work. At present, ADF, Gaussian, Molcas, Mopac, Orca, QuantumEspresso, Turbomole and VASP are supported. Although the formats of raw results files are diverse, and the community is just starting to use our platform and getting organised, ioChem-BD has proven to be a useful tool that rises to the challenge. We are proud that the International Journal of Quantum Chemistry highlighted in their submission guidelines the versatility of ioChem-BD to archive and store data generated with a variety of packages. In its third revision of the Open Research Data Management Plan, the European Research Council also included ioChem-BD as an example of repositories for open access of Computational Chemistry research results. Besides, ioChem-BD has been included in Natures Scientific Data list of Recommended Data Repositories. ioChem-BD: https://www.iochem-bd.org GitLab repository: https://gitlab.com/ioChem-BD/iochem-bd Docker container: https://hub.docker.com/r/iochembd/iochem-bd-docker Request Account: https://www.iochem-bd.org/home.jsp?action=requestAccount IJQC: https://onlinelibrary.wiley.com/page/journal/1097461x/homepage/forauthors.html ERC: http://www.iciq.org/iochem-db-highlighted-by-erc/ Scientific Data: https://www.nature.com/sdata/policies/repositories Carles Bo Institute of Chemical Research of Catalonia (ICIQ) cbo * iciq.cat