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Abstract AQME, automated quantum mechanical environments, is a free and open‐source Python package for the rapid deployment of automated workflows using cheminformatics and quantum chemistry. AQME workflows integrate tasks performed across multiple computational chemistry packages and data formats, preserving all computational protocols, data, and metadata for machine and human users to access and reuse. AQME has a modular structure of independent modules that can be implemented in any sequence, allowing the users to use all or only the desired parts of the program. The code has been developed for researchers with basic familiarity with the Python programming language. The CSEARCH module interfaces to molecular mechanics and semi‐empirical QM (SQM) conformer generation tools (e.g., RDKit and Conformer–Rotamer Ensemble Sampling Tool, CREST) starting from various initial structure formats. The CMIN module enables geometry refinement with SQM and neural network potentials, such as ANI. The QPREP module interfaces with multiple QM programs, such as Gaussian, ORCA, and PySCF. The QCORR module processes QM results, storing structural, energetic, and property data while also enabling automated error handling (i.e., convergence errors, wrong number of imaginary frequencies, isomerization, etc.) and job resubmission. The QDESCP module provides easy access to QM ensemble‐averaged molecular descriptors and computed properties, such as NMR spectra. Overall, AQME provides automated, transparent, and reproducible workflows to produce, analyze and archive computational chemistry results. SMILES inputs can be used, and many aspects of tedious human manipulation can be avoided. Installation and execution on Windows, macOS, and Linux platforms have been tested, and the code has been developed to support access through Jupyter Notebooks, the command line, and job submission (e.g., Slurm) scripts. Examples of pre‐configured workflows are available in various formats, and hands‐on video tutorials illustrate their use. This article is categorized under:Data Science > ChemoinformaticsData Science > Computer Algorithms and ProgrammingSoftware > Quantum Chemistry
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Enabling data‐driven collaborative and reproducible environmental synthesis science
Abstract This manuscript shares the lessons learned from providing scientific computing support to over 600 researchers and discipline experts, helping them develop reproducible and scalable analytical workflows to process large amounts of heterogeneous data.When providing scientific computing support, focus is first placed on how to foster the collaborative aspects of multidisciplinary projects on the technological side by providing virtual spaces to communicate and share documents. Then insights on data management planning and how to implement a centralized data management workflow for data‐driven projects are provided.Developing reproducible workflows requires the development of code. We describe tools and practices that have been successful in fostering collaborative coding and scaling on remote servers, enabling teams to iterate more efficiently. We have found short training sessions combined with on‐demand specialized support to be the most impactful combination in helping scientists develop their technical skills.Here we share our experiences in enabling researchers to do science more collaboratively and more reproducibly beyond any specific project, with long‐lasting effects on the way researchers conduct science. We hope that other groups supporting team‐ and data‐driven science (in environmental science and beyond) will benefit from the lessons we have learned over the years through trial and error.
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- PAR ID:
- 10593947
- Publisher / Repository:
- Wiley-Blackwell
- Date Published:
- Journal Name:
- Methods in Ecology and Evolution
- Volume:
- 16
- Issue:
- 6
- ISSN:
- 2041-210X
- Format(s):
- Medium: X Size: p. 1061-1074
- Size(s):
- p. 1061-1074
- Sponsoring Org:
- National Science Foundation
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