Summary
modelling
photons-and-neutrons modelling
This metapackage will install all modelling software for X-ray
photons-and-neutrons PAN
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for PAN Blend
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the PAN Blend mailing list
Links to other tasks
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PAN Blend modelling packages
Official Debian packages with high relevance
debichem-analytical-biochemistry
DebiChem Analytical BioChemistry
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Versions of package debichem-analytical-biochemistry |
Release | Version | Architectures |
stretch | 0.0.6 | all |
bullseye | 0.0.11 | all |
bookworm | 0.0.12 | all |
trixie | 0.0.12 | all |
sid | 0.0.12 | all |
buster | 0.0.8 | all |
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License: DFSG free
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This metapackage will install packages which enable you to:
- load and convert mass spectrometric data files;
- edit biopolymer sequences;
- elaborate complex mass spectrometry workflows;
- perform protein database searches using tandem-ms data;
- visualize and explore mass spectrometric data;
- simulate isotopic clusters;
- implement proteomics workflows.
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debichem-cheminformatics
chimio-informatique de DebiChem
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Versions of package debichem-cheminformatics |
Release | Version | Architectures |
bullseye | 0.0.11 | all |
stretch | 0.0.6 | all |
sid | 0.0.12 | all |
trixie | 0.0.12 | all |
buster | 0.0.8 | all |
bookworm | 0.0.12 | all |
jessie | 0.0.5 | all |
Debtags of package debichem-cheminformatics: |
field | chemistry |
role | metapackage |
suite | debian |
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License: DFSG free
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Ce métapaquet installe les paquets de chimio-informatique utiles pour les
chimistes.
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debichem-development
DebiChem C/C++/Fortran Development
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Versions of package debichem-development |
Release | Version | Architectures |
bullseye | 0.0.11 | all |
buster | 0.0.8 | all |
sid | 0.0.12 | all |
stretch | 0.0.6 | all |
trixie | 0.0.12 | all |
bookworm | 0.0.12 | all |
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License: DFSG free
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This metapackage will install development packages
useful for chemists.
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debichem-input-generation-output-processing
préparation d’entrée et traitement de sortie pour DebiChem
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Versions of package debichem-input-generation-output-processing |
Release | Version | Architectures |
trixie | 0.0.12 | all |
buster | 0.0.8 | all |
bookworm | 0.0.12 | all |
stretch | 0.0.6 | all |
sid | 0.0.12 | all |
bullseye | 0.0.11 | all |
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License: DFSG free
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Ce métapaquet installe les frontaux graphiques, les générateurs d’entrée et les
traitements de sortie pour les paquets de chimie numérique pouvant être utiles
pour les chimistes.
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debichem-molecular-abinitio
DebiChem Molecular Ab Initio Calculations
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Versions of package debichem-molecular-abinitio |
Release | Version | Architectures |
bullseye | 0.0.11 | all |
sid | 0.0.12 | all |
stretch | 0.0.6 | all |
trixie | 0.0.12 | all |
buster | 0.0.8 | all |
bookworm | 0.0.12 | all |
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License: DFSG free
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This metapackage will install packages doing molecular ab initio calculations
which might be useful for chemists.
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debichem-molecular-dynamics
DebiChem Molecular Dynamics
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Versions of package debichem-molecular-dynamics |
Release | Version | Architectures |
bullseye | 0.0.11 | all |
stretch | 0.0.6 | all |
buster | 0.0.8 | all |
bookworm | 0.0.12 | all |
trixie | 0.0.12 | all |
sid | 0.0.12 | all |
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License: DFSG free
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This metapackage will install Molecular Dynamics packages
which might be useful for chemists.
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debichem-molecular-modelling
modélisation et une visualisation moléculaires en 3D de DebiChem
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Versions of package debichem-molecular-modelling |
Release | Version | Architectures |
sid | 0.0.12 | all |
bookworm | 0.0.12 | all |
bullseye | 0.0.11 | all |
buster | 0.0.8 | all |
trixie | 0.0.12 | all |
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License: DFSG free
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Ce métapaquet installe une modélisation et une visualisation moléculaires
en 3D qui peuvent être utiles aux chimistes.
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debichem-periodic-abinitio
DebiChem Periodic Ab Initio Calculations
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Versions of package debichem-periodic-abinitio |
Release | Version | Architectures |
stretch | 0.0.6 | all |
buster | 0.0.8 | all |
bookworm | 0.0.12 | all |
trixie | 0.0.12 | all |
bullseye | 0.0.11 | all |
sid | 0.0.12 | all |
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License: DFSG free
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This metapackage will install packages doing periodic ab initio calculations
which might be useful for chemists.
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debichem-semiempirical
Semi Empirical de DebiChem
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Versions of package debichem-semiempirical |
Release | Version | Architectures |
sid | 0.0.12 | all |
bookworm | 0.0.12 | all |
jessie | 0.0.5 | all |
buster | 0.0.8 | all |
bullseye | 0.0.11 | all |
stretch | 0.0.6 | all |
trixie | 0.0.12 | all |
Debtags of package debichem-semiempirical: |
field | chemistry |
role | metapackage |
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License: DFSG free
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Ce métapaquet installe Semi Empirical qui peut être utile aux chimistes.
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debichem-visualisation
visualisateurs 3D de DebiChem
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Versions of package debichem-visualisation |
Release | Version | Architectures |
sid | 0.0.12 | all |
bullseye | 0.0.11 | all |
bookworm | 0.0.12 | all |
trixie | 0.0.12 | all |
buster | 0.0.8 | all |
stretch | 0.0.6 | all |
jessie | 0.0.5 | all |
Debtags of package debichem-visualisation: |
field | chemistry |
role | metapackage |
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License: DFSG free
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Ce métapaquet installe des visualisateurs 3D qui peuvent être utiles aux
chimistes.
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libncrystal-bin
Monte Carlo simulations of neutrons in crystals (utilities)
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Versions of package libncrystal-bin |
Release | Version | Architectures |
trixie | 3.4.1+ds1-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
sid | 3.4.1+ds1-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.4.1+ds1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 3.8.2 |
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License: DFSG free
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This is a source distribution of NCrystal, a library and associated
tools which enables calculations for Monte Carlo simulations of
thermal neutrons in crystals.
This package contains the command-line utilities.
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mcpl
Monte Carlo Particle Lists - libraries and tools
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Versions of package mcpl |
Release | Version | Architectures |
trixie | 1.3.2-3.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
sid | 1.3.2-3.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.3.2-3.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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This package includes the core utilities for reading and writing
*.mcpl files, a binary format with lists of particle state
information, for interchanging and reshooting events between various
Monte Carlo simulation applications. The core utilities include both
command line tools and programming interfaces for C/C++ and python.
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python3-phonopy
phonon calculations at harmonic and quasi-harmonic levels (Python 3)
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Versions of package python3-phonopy |
Release | Version | Architectures |
sid | 2.23.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 2.17.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.23.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
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License: DFSG free
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Phonopy is an open source package for phonon calculations at harmonic and
quasi-harmonic levels.
This package contains Python 3 module.
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python3-pymatgen
Python Materials Genomics for materials analysis
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Versions of package python3-pymatgen |
Release | Version | Architectures |
bookworm | 2022.11.7+dfsg1-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2024.1.27+dfsg1-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2024.1.27+dfsg1-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
upstream | 2024.5.1 |
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License: DFSG free
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Pymatgen (Python Materials Genomics) is a robust, open-source Python
library for materials analysis. These are some of the main features:
1.Highly flexible classes for the representation of Element, Site,
Molecule, Structure objects.
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Extensive input/output support, including support for VASP
(http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/),
CIF, Gaussian, XYZ, and many other file formats.
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Powerful analysis tools, including generation of phase diagrams,
Pourbaix diagrams, diffusion analyses, reactions, etc.
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Electronic structure analyses, such as density of states and band
structure.
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Integration with the Materials Project REST API, Crystallography
Open Database.
This package provides the pymtgen module for Python 3.
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python3-xrt
lancer de rayons X et propagation d’ondes – Python 3
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Versions of package python3-xrt |
Release | Version | Architectures |
bookworm | 1.4.0-2 | all |
sid | 1.6.0+ds1-1 | all |
trixie | 1.6.0+ds1-1 | all |
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License: DFSG free
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XRayTracer est une bibliothèque logicielle de Python pour le lancer de
rayons et la propagation d’ondes concernant les rayons X. Elle est
principalement destinée à la modélisation de sources, de flux de
particules et d’éléments de flux, issus de synchrotron. Une interface
graphique est fournie pour créer un flux de particules (beamline) et sa
visualisation interactive en 3D.
Ce paquet installe la bibliothèque pour Python 3.
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quantum-espresso-data-sssp
Standard solid-state pseudopotentials (SSSP) library
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Versions of package quantum-espresso-data-sssp |
Release | Version | Architectures |
sid | 1.3.0-2 | all |
trixie | 1.3.0-2 | all |
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License: DFSG free
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The convergence pattern of each element includes for each of the
considered family:
- the total number of electrons in the valence, Z;
- delta value (the error in the equation of state compared with
all-electron WIEN2k results, developed by Cottenier group), at full
converged cutoff;
- the largest phonon frequency, ωmax, at the zone boundary (as a
number), at full cutoff;
- and then as a function of wave function cutoff:
- the discrepancy of all phonon frequencies, δω̄, at the zone
boundary, with respect to the converged value;
- the convergence of the pressure, δVpress, with respect to the
converged value;
- the convergence of the cohesive energy, δEcoh, with respect to the
converged value;
- the convergence of the bands structure, η10 and max η10 with
respect to the converged value.
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Debian packages in contrib or non-free
mumax3
GPU-accelerated micromagnetic simulator
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Versions of package mumax3 |
Release | Version | Architectures |
bookworm | 3.10-7 (contrib) | amd64 |
sid | 3.10-8 (contrib) | amd64 |
trixie | 3.10-8 (contrib) | amd64 |
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License: DFSG free, but needs non-free components
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mumax3 is a GPU-accelerated micromagnetic simulation program developed
at the DyNaMat group of Prof. Van Waeyenberge at Ghent University.
A speed-up of the order of 100x compared to CPU-based simulations can
easily be reached, even with relatively inexpensive gaming
GPUs. Additionally, the software is optimized for low memory use and
can handle about 16 million FD cells with 2GB of GPU RAM.
Features:
- Landau-Lifshitz micromagnetic formalism
- Magnetostatic field
- Heisenberg exchange
- Arbitrary inter-region exchange like RKKY coupling
- Dzyaloshinskii-Moriya interaction
- Spin-transfer torque (Zhang-Li and Slonczewski)
- Uniaxial and cubic magnetocrystalline anisotropy
- Thermal fluctuations (Brown)
- Voronoi tessellation
- Time- and space dependent material parameters
- Arbitrary complex excitation (field, current)
- Simulation window can automatically follow a moving domain wall
- Edge charges can be removed to simulate an infinitely long geometry
- Optional 1D, 2D or 3D periodic boundary conditions
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