207 lines
7.4 KiB
TeX
207 lines
7.4 KiB
TeX
% Created 2020-06-30 Tue 19:22
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% Intended LaTeX compiler: pdflatex
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\documentclass[12pt,onecolumn,notitlepage]{revtex4-1}
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\usepackage[utf8]{inputenc}
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\usepackage[T1]{fontenc}
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\usepackage{graphicx}
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\usepackage{grffile}
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\usepackage{longtable}
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\usepackage{wrapfig}
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\usepackage{rotating}
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\usepackage[normalem]{ulem}
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\usepackage{amsmath}
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\usepackage{textcomp}
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\usepackage{capt-of}
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\usepackage{mathpazo,amssymb}
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\usepackage[pdftex]{hyperref}
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\hypersetup{colorlinks=true}
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\begin{document}
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\author{A. Scemama, P.-F. Loos}
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\date{\today}
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\title{ERC PTEROSOR\\\medskip
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\large Data Management Plan}
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\hypersetup{
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pdfauthor={A. Scemama, P.-F. Loos},
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pdftitle={ERC PTEROSOR},
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pdfkeywords={Software, Notebooks, Publications, Presentations},
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pdfsubject={Org-mode document for \LaTeX{} export},
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pdfcreator={Emacs 26.3 (Org mode 9.1.9)},
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pdflang={English}}
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\maketitle
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\section{Project details}
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\label{sec:org2420f0d}
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\begin{center}
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\begin{tabular}{ll}
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\hline
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Title & PTEROSOR\\
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Funder & European Research Council, ERC\\
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Number & 863481\\
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Principal Investigator & Pierre-Francois Loos\\
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ORCID iD & 0000-0003-0598-7425\\
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Affiliation & Laboratoire de Chimie et Phisque Quantiques\\
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& (LCPQ) CNRS\\
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Data Contact Person & Anthony Scemama\\
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\hline
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\end{tabular}
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\end{center}
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\section{Summary}
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\label{sec:org6ff096b}
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Catalysis and solar cell technologies are underpinned by a fundamental
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process: that of exciting systems to a higher energy level than the
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ground state. Defining an effective method to achieve this that also
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provides accurate energies of the excited states is often a
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challenge. The EU-funded PTEROSOR project will tackle this fundamental
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problem using mathematical techniques. The researchers' novel approach
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for measuring the energies of excited states and defining wave
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functions in molecular systems will hinge on the use of a general
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class of Hamiltonians with parity-time (PT) symmetry. The gateway
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between ground and excited states will be provided by exceptional
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points which lie at the boundary between broken and unbroken
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PT-symmetric regions.
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\section{Research outputs}
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\label{sec:org86ec923}
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\begin{enumerate}
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\item QuAcK (Software)
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\item Quantum Package (Software)
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\item Notebooks (Interactive Resource)
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\item Textual data (Text)
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\end{enumerate}
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\section{Dataset summary}
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\label{sec:org102e22d}
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QuAcK is a small quantum chemistry package written in Fortran by the
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coordinator of the project. It is mostly used for prototyping.
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The size of the archive containing the source code is around 4MiB, and
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is composed of Fortran source files, Python and Bash scripts, and
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Makefiles.
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Quantum Package is an open-source quantum chemistry package for
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performing selected configuration interaction calculations with
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perturbation theory for molecules and solids.
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The project was initiated in 2015 at the LCPQ, and it is now
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developed on three sites : Toulouse (LCPQ Toulouse, France), Paris
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(LCT Paris, France) and Argonne (USA). Quantum Package is one of
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the flagship codes of the TREX European Center of Excellence.
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The size of the archive is around 11MiB, and is composed of IRPF90
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source files, Python, Bash scripts, Makefiles and standard atomic
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basis sets and pseudo-potentials.
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All along the project, Mathematica / Jupyter / Org-mode notebooks will
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be produced by researchers and students. Each notebook will take a
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few megabytes.
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PDF files for reports, publications, presentations and posters will
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be produced in this project. Each pdf file will take a few megabytes.
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Care will be taken to maintain the size of these documents as small
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as possible.
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\section{FAIR data and resources}
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\label{sec:orgb381d48}
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\subsection{Making data findable}
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\label{sec:orgede707c}
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QuAcK is hosted on GitHub (\url{https://github.com/pfloos/quack}), with a
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mirror on the Git repository of the LCPQ
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(\url{https://git.irsamc.ups-tlse.fr/scemama/quack}). The latest
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version was uploaded on Zenodo (\url{doi:10.5281/zenodo.3745928}).
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Quantum Package is hosted on GitHub
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(\url{https://github.com/QuantumPackage/qp2}), with a mirror on the Git
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repository of the LCPQ (\url{https://git.irsamc.ups-tlse.fr/LCPQ/qp2}).
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The latest version of the program was presented in a \href{doi:10.1021/acs.jctc.9b00176}{peer-reviewed
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article}, and the corresponding preprint was published on \href{https://arxiv.org/abs/1902.08154}{ArXiv} and \href{https://hal.archives-ouvertes.fr/hal-02045595}{HAL}.
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The associated source code was uploaded on Zenodo
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(\url{doi:10.5281/zenodo.3677565}), and the source code contains a
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\texttt{CITATION.cff} file providing metadata in standard YAML format.
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Quantum Package has its dedicated website
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(\url{https://quantumpackage.github.io/qp2}) providing links to the
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GitHub repository, the documentation
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(\url{https://quantum-package.readthedocs.io}), and video tutorials
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hosted on a YouTube channel
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(\url{https://www.youtube.com/channel/UC3a7Yakg9gk36G3HKDIFaYw}). Quantum
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Package has also a twitter account (\texttt{@quantum\_package}).
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All the notebooks will be versioned in the Git repository of the LCPQ
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(\url{https://git.irsamc.ups-tlse.fr}), publicly accessible.
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These documents will be archived on Figshare or Zenodo, and the
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DOIs will be provided in publications.
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The \LaTeX{} source files relative to reports, publications,
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presentations and posters will be versioned in the Git repository
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of the LCPQ, publicly accessible.
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We plan to submit all the source codes involved in this project to
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the \href{https://www.softwareheritage.org}{Software Heritage} archive.
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A web site for the project will be created, centralizing all the
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links to the archived data. Care will be taken to provide useful
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metadata in the HTML headers to help the search engines reference
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this web site.
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\subsection{Making data openly accessible}
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\label{sec:orge50b55e}
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QuAcK is released under the GPL v3 license.
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Quantum Package is released under the AGPL v3 license.
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Both GitHub repositories are set up to automatically upload on
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Zenodo every new release. For each publication requiring a
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modification of the source code, a release will be made and the
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Zenodo DOI will be cited.
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The project doesn't require any part of the codes to be confidential.
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\subsection{Making data interoperable}
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\label{sec:org88e2f8b}
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Standard \texttt{xyz} format is used for atomic coordinates and \texttt{GAMESS/US}
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format for atomic basis sets is used. The Basis Set Exchange (BSE)
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website (\url{https://www.basissetexchange.org}) provides data in this
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format.
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Quantum Package is already interfaced with multiple codes of the
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community (GAMESS, Molpro, Gaussian, QMCPack, QMC=Chem, \ldots{})
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QuAcK operates internally with text files, using the same
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conventions as Quantum Package. Hence, the two codes are
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compatible and easily interoperable.
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\subsection{Increase data reuse}
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\label{sec:org91c0714}
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Along the project, the code will be structured in independent
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inter-operating components to make easier the extraction of a
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particular feature of the package.
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Continuous integration will be set up to guarantee that the package is
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functional in the main branch. Developments will be made in a
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secondary development branch.
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\subsection{Allocation of resources and data security}
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\label{sec:org7d33d8b}
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The mirroring of the GitHub repository in the institute of the
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coordinator provides a backup of both QuAcK and Quantum Package.
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The automatic upload of new releases on Zenodo provides secure storage
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and long-term preservation of the source code.
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We also plan to upload the code in the Software Heritage digital
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archive.
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\end{document}
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