7.9 KiB
ERC PTEROSOR : Data Management Plan
Project details
| Title | PTEROSOR |
| Funder | European Research Council, ERC |
| Number | 863481 |
| Principal Investigator | Pierre-Francois Loos |
| ORCID iD | 0000-0003-0598-7425 |
| Affiliation | Laboratoire de Chimie et Phisque Quantiques |
| (LCPQ) CNRS | |
| Data Contact Person | Anthony Scemama |
Summary
Catalysis and solar cell technologies are underpinned by a fundamental process: that of exciting systems to a higher energy level than the ground state. Defining an effective method to achieve this that also provides accurate energies of the excited states is often a challenge. The EU-funded PTEROSOR project will tackle this fundamental problem using mathematical techniques. The researchers' novel approach for measuring the energies of excited states and defining wave functions in molecular systems will hinge on the use of a general class of Hamiltonians with parity-time (PT) symmetry. The gateway between ground and excited states will be provided by exceptional points which lie at the boundary between broken and unbroken PT-symmetric regions.
Research outputs
- QuAcK (Software)
- Quantum Package (Software)
- Notebooks (Interactive Resource)
- Publications (Text)
QuAcK
Dataset summary
This should include: dataset reference and name origin and expected size of the data generated/collected data types and formats
QuAcK is a small quantum chemistry package written in Fortran by the coordinator of the project. It is mostly used for prototyping. The size of the archive containing the source code is around 4MiB, and is composed of Fortran source files, Python and Bash scripts, and Makefiles.
Quantum Package is an open-source quantum chemistry package for performing selected configuration interaction calculations with perturbation theory for molecules and solids. The project was initiated in 2015 at the LCPQ, and it is now developed on three sites : Toulouse (LCPQ Toulouse, France), Paris (LCT Paris, France) and Argonne (USA). Quantum Package is one of the flagship codes of the TREX European Center of Excellence. The size of the archive is around 11MiB, and is composed of IRPF90 source files, Python, Bash scripts, Makefiles and standard atomic basis sets and pseudo-potentials.
FAIR data and resources
Making data findable
This should consider the dataset description: metadata, persistent and unique identifiers e.g., DOI
QuAcK is hosted on GitHub (https://github.com/pfloos/quack), with a mirror on the Git repository of the LCPQ (https://git.irsamc.ups-tlse.fr/scemama/quack). The latest version was uploaded on Zenodo (doi:10.5281/zenodo.3745928).
Quantum Package is hosted on GitHub
(https://github.com/QuantumPackage/qp2), with a mirror on the Git
repository of the LCPQ (https://git.irsamc.ups-tlse.fr/LCPQ/qp2).
The latest version of the program was presented in a peer-reviewed
article, and the corresponding preprint was published on ArXiv and HAL.
The associated source code was uploaded on Zenodo
(doi:10.5281/zenodo.3677565), and the source code contains a
CITATION.cff file providing metadata in standard YAML format.
Quantum Package has its dedicated website
(https://quantumpackage.github.io/qp2) providing links to the
GitHub repository, the documentation
(https://quantum-package.readthedocs.io), and video tutorials
hosted on a YouTube channel
(https://www.youtube.com/channel/UC3a7Yakg9gk36G3HKDIFaYw). Quantum
Package has also a twitter account (@quantum_package).
We plan to submit all the source codes involved in this project to the Software Heritage archive.
Making data openly accessible
* Which data will be made openly available and if some datasets remain closed, the reasons for not giving access? * Where the data and associated metadata, documentation and code are deposited (which repository)? * How the data can be accessed? Are relevant software tools/methods provided?
QuAcK is released under the GPL v3 license. Quantum Package is released under the AGPL v3 license.
Both GitHub repositories are set up to automatically upload on Zenodo every new release. For each publication requiring a modification of the source code, a release will be made and the Zenodo DOI will be cited.
The project doesn't require any part of the codes to be closed.
Making data interoperable
Which standard or field-specific data and metadata vocabularies and methods will be used?
QuAcK operates internally with text files.
Standard xyz format is used for atomic coordinates and GAMESS/US
format for atomic basis sets is used. The Basis Set Exchange (BSE)
website (https://www.basissetexchange.org) provides data in this
format.
Increase data reuse
* What data will remain re-usable and for how long? * Is embargo foreseen? * How the data is licensed? * Any data quality assurance procedures?
Along the project, the code will be structured in independent inter-operating components to make easier the extraction of a particular feature of the package.
Continuous integration will be set up to guarantee that the package is functional in the main branch. Developments will be made in a secondary development branch.
Allocation of resources and data security
* Estimated costs for making the project data open access and potential value of long-term data preservation. * Procedures for data backup and recovery. * Transfer of sensitive data and secure storage in repositories for long term preservation and curation.
The mirroring of the GitHub repository in the institute of the coordinator provides a backup.
The automatic upload of new releases on Zenodo provides secure storage and long-term preservation of the source code.
We also plan to upload the code in the Software Heritage digital archive.
Quantum Package
Quantum Package is an open-source quantum chemistry package for performing selected configuration interaction calculations. It is developed on three sites : Toulouse (LCPQ), Paris (LCT) and Argonne (USA).
The code is under the AGPL v3 license and is hosted on GitHub (https://github.com/QuantumPackage/qp2), with a mirror on the Git repository of the institute of the coordinator of the project (https://git.irsamc.ups-tlse.fr/LCPQ/qp2).
The latest version was uploaded on Zenodo (doi:10.5281/zenodo.3677565), and the GitHub repository is set up to automatically upload on Zenodo every new release. For each publication requiring a modification of Quantum Package, a release will be made and the zenodo DOI will be cited.
Notebooks
All along the project, Mathematica / Jupyter / Org-mode notebooks will be produced. All this data will be versioned in the Git repository of the LCPQ (https://git.irsamc.ups-tlse.fr), publicly accessible. All the notebooks will be archived on Zenodo, and the DOIs will be provided in publications.