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Anthony Scemama 2020-06-30 17:06:49 +02:00
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@ -125,8 +125,8 @@ PT-symmetric regions.
All the notebooks will be versioned in the Git repository of the LCPQ
(https://git.irsamc.ups-tlse.fr), publicly accessible.
These documents will be archived on Figshare, and the DOIs will be
provided in publications.
These documents will be archived on Figshare or Zenodo, and the
DOIs will be provided in publications.
The LaTeX source files relative to reports, publications,
presentations and posters will be versioned in the Git repository
@ -154,7 +154,7 @@ PT-symmetric regions.
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.
The project doesn't require any part of the codes to be confidential.
**** Guidelines :noexport:
* Which data will be made openly available and if some datasets remain closed,
@ -163,20 +163,24 @@ PT-symmetric regions.
(which repository)?
* How the data can be accessed? Are relevant software tools/methods provided?
*** Making data interoperable
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.
Quantum Package is already interfaced with multiple codes of the
community (GAMESS, Molpro, Gaussian, QMCPack, QMC=Chem, ...)
QuAcK operates internally with text files, using the same
conventions as Quantum Package. Hence, the two codes are
compatible and easily interoperable.
**** Guidelines :noexport:
Which standard or field-specific data and metadata vocabularies
and methods will be used?
*** Increase data reuse
Along the project, the code will be structured in independent
@ -196,7 +200,7 @@ PT-symmetric regions.
*** Allocation of resources and data security
The mirroring of the GitHub repository in the institute of the
coordinator provides a backup.
coordinator provides a backup of both QuAcK and Quantum Package.
The automatic upload of new releases on Zenodo provides secure storage
and long-term preservation of the source code.