Davide Grassano

reframe-hpc/reframe: ReFrame 4.10.3

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes Bug fixes More robust configuration check before attempting to load it (#3716) Fix config error when authorization_header is not set in the httpjson handler (#3711) Fix possible DB deadlock when creating indexes (#3714) Fix reporting of failing performance variables when …

si, ch, bg, gi, us, be (code pays fourni par la source)

Deep learning-based surrogate model for generation of wood microstructures

Marcin Mińkowski, Fahime Seyedheydari, Mikko Seppi, Bin Chen et autres

A machine learning-based surrogate model for efficient wood microstructure generation compatible with a physics-based model is developed. The model is based on the U-Net neural network, a variant of convolutional neural network which, due to its architecture, is suitable for image-to-image transformation, …

fi, se, ch (code pays fourni par la source)

reframe-hpc/reframe: ReFrame 4.10.2

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes Enhancements Add note in docs about PEP 508 limitation and opting-out of packages (#3706) Fix tutorial example on extracting the unique performance values (#3705) Bug fixes Fix validation of partition/environment features in configuration (#3697) Fix crash in slurm backend when …

si, ch, bg, gi, us, be (code pays fourni par la source)

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch, no (code pays fourni par la source)

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch, no (code pays fourni par la source)

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch (code pays fourni par la source)

reframe-hpc/reframe: ReFrame 4.10.1

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes Enhancements Add code of conduct for the project (#3633) Fix example with authorization_header in the tutorial (#3677) Bug fixes Fix squeue backend crash when job is pending (#3690) Enforce strict validation of system/partition/environment names (#3685) Record the job nodelist in …

si, ch, bg, gi, us, be (code pays fourni par la source)

reframe-hpc/reframe: ReFrame 4.10.0

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes New features New option --warn-as-error for treating warnings as errors (#3671) New configuration option slurm_envvar_whitelist to white list Slurm environment variables during job submission (#3670) Remove unnecessary Slurm polling when retrieving job pending reason (#3642) Allow git sparse checkouts and …

si, ch, bg, gi, us, be (code pays fourni par la source)

Accurate and efficient protocols for high-throughput first-principles materials simulations

Gabriel de Miranda Nascimento, Flaviano José dos Santos, Marnik Bercx, Davide Grassano et autres

Abstract Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major challenge in these efforts is to automate the selection of parameters used by simulation …

ch, br (code pays fourni par la source)

reframe-hpc/reframe: ReFrame 4.9.3

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes Enhancements Update docs on parameter packs (#3646) Bug fixes Fix default datefmt for the perflog handlers (#3644)

si, ch, bg, gi, us, gb, be (code pays fourni par la source)

reframe-hpc/reframe: ReFrame 4.9.2

Vasileios Karakasis, Javier Otero, Eirini Koutsaniti, Jean-Guillaume Piccinali et autres

Release Notes Enhancements Update documentation on builtins usage (#3634) Bug fixes Fix ReFrame crash when trying to retrieve source code context during errors and treat Unicode errors gracefully (#3632)

si, ch, bg, gi, us, be (code pays fourni par la source)