science

Jul 20, 2023

  • 2d-rewriter - Cellular automata simulator
  • Alpscore - Generic algorithms and utilities for condensed matter physics
  • Chipmunkphysics -
  • Insighttoolkit - Insight Toolkit
  • Insighttoolkit501 - Insight Toolkit
  • Petsc - Suite of data structures and routines from Argonne National Laboratory
  • R-cran-dcluster - Functions for the detection of spatial clusters of diseases
  • R-cran-epi - Package for statistical analysis in epidemiology
  • R-cran-fadist - Probability distributions that are sometimes useful in hydrology
  • R-cran-bayesm - Bayesian Inference for Marketing/Micro-econometrics
  • R-cran-cmprsk - Subdistribution Analysis of Competing Risks
  • R-cran-e1071 - Misc Functions of the Department of Statistics (e1071), TU Wien
  • R-cran-eco - R Package for Ecological Inference in 2x2 Tables
  • R-cran-epicalc - Epidemiological calculator
  • R-cran-etm - Empirical Transition Matrix
  • R-cran-fastica - FastICA Algorithms to Perform ICA and Projection Pursuit
  • R-cran-kernlab - Kernel-Based Machine Learning Lab
  • R-cran-ks - Kernel Smoothing
  • R-cran-snow - Support for simple parallel computing in R
  • R-cran-som - Self-Organizing Map
  • R-cran-udunits2 - Udunits-2 Bindings for R
  • Abinit - Full-featured atomic-scale first-principles simulation software
  • Afni - Advanced Functional Neuro Imaging
  • Agrum - Graphical modeler for Bayesian networks, influence diagrams, etc
  • Aircraft-datcom - Modified USAF Aircraft Stability and Control Data Compendium
  • Antioch - C++ Chemical Kinetics, Thermodynaimics, and Transport Library
  • Apbs - Electrostatic and solvation properties for complex molecules
  • Arbor - Multi-compartment neural network simulation library
  • Ascent - Visualization and analysis runtime for multi-physics HPC simulations
  • Atom - Program for DFT calculations in atoms
  • Atompaw - Tool for projector augmented wave functions for molecular simulations
  • Avogadro2 - Chemical editor and visualization application
  • Avogadrolibs - Avogadro2 libraries for chemical editor and visualization applications
  • Axom - Infrastructure for development of multi-physics applications and tools
  • Bagel - Brilliantly Advanced General Electronic-structure Library
  • Bddsolve - BDD-based satisfiability and reachability solver
  • Berkeleygw - Scientific program aimed at the ab initio virtual experimentation
  • Bodr - Chemistry data like element and isotope properties, atomic radii, etc
  • Bout++-merging-filaments - Simulation of reconnection during merging of current filaments
  • Bout++ - Plasma fluid finite-difference simulation code
  • Brian - Clock-driven simulator for spiking neural networks
  • Buddy - Binary Decision Diagram library
  • Cantera - Chemical kinetics, thermodynamics, and transport tool suite
  • Cardioid - Cardiac simulation toolkit
  • Cdf - Device independent view of the CDF data model
  • Cdk - Chemistry Development Kit
  • Cdo - Climate Data Operators
  • Cgnslib - CFD General Notation System library code
  • Cgribex - Lightweight GRIBEX in C with portable Fortran interface
  • Checkmol - Analyze molecules for the presence of functional groups
  • Chemical-mime-data - Collection of chemical MIME types for UNIX desktops
  • Chemicalfun - C++ library for working with chemical reactions and formulas
  • Chemps2 - Spin-adapted implementation of DMRG for ab initio quantum chemistry
  • Chemtool-devel - Drawing organic molecules easily and store them (developer version)
  • Chemtool - Draw organic molecules easily and store them
  • Chimes-calculator - Chebyshev Interaction Model for Efficient Simulation
  • Chrono - C++ library for multi-physics simulation
  • Cif-tools - Suite of programs to manipulate and examine mmCIF files
  • Clhep - Object-oriented toolkit for particle physics applications by CERN
  • Clipper - Libraries for the organisation of crystallographic data
  • Code_saturne - EDF's general purpose Computational Fluid Dynamics (CFD) software
  • Colt - Java package for scalable scientific and technical computing
  • Conduit - Simplified data exchange for HPC simulations
  • Coordgenlibs - Schrodinger-developed 2D coordinate generation
  • Coot - Crystallographic Object-Oriented Toolkit
  • Cp2k-data - Data for cp2k quantum chemistry package
  • Cp2k - Quantum chemistry and solid state physics software package
  • Crf++ - Yet Another CRF toolkit
  • Csvtk - Cross-platform and ultrafast toolkit for CSV/TSV processing
  • Dakota - Interface between analysis codes & iterative systems analysis methods
  • Dalton - Powerful molecular electronic structure program for quantum chemistry
  • Datawarrior - Chemistry-aware multi-purpose data visualization and analysis program
  • Dd_package - MQT decision diagram package tailored to quantum computing
  • Devisor - Design and Visualization Software Resource for FeatFlow
  • Dftbplus - DFTB+ Package for performing fast atomistic simulations
  • Dftd3 - S. Grimme's dispersion correction for DFT, Hartree-Fock methods
  • Dftd4 - Atomic-charge dependent london dispersion correction computation
  • Dimod - DWave Shared API for QUBO/Ising samplers
  • Dirac - Program for atomic & molecular relativistic all-electron calculations
  • Dkh - Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
  • Dlib-cpp - Machine learning framework written in C++
  • Drawxtl - Crystal structure visualization tool
  • Dssp - Application to assign secondary structure to proteins
  • Dvc - Git for data scientists manage code and data together
  • Dwave-preprocessing - DWave Preprocessing tools to aid in solving binary quadratic models
  • Dynare - Software platform for handling a wide class of economic models
  • Eccodes - ECMWF API for WMO FM-92 GRIB and FM-94 BUFR messages
  • Elk - All-electron full-potential linearised augmented-planewave code
  • Elmerfem - Multiphysical simulation software
  • Epte - Electronic Periodic Table of the Elements
  • Erd - AcesIII electron repulsion integrals
  • Ergo - Quantum chemistry program for large-scale atomic calculations
  • Erkale-pseudopotentials - Pseudopotentials for Erkale, the quantum chemistry program
  • Erkale - Quantum chemistry program to solve the electronic structure of atoms
  • Esys-particle - Particle-based numerical modelling software
  • Fastcap - Three-dimensional capacitance extraction program
  • Fasthenry - Multipole-accelerated inductance analysis program
  • Fastjet - Package for jet finding in pp and e+e- collisions
  • Feff10 - Ab initio scattering calculations of X-ray absorption fine structure
  • Fleur - FLAPW code for atomic computations in quantum chemistry and physics
  • Frontistr - Large-Scale Parallel FEM Program for Nonlinear Structural Analysis
  • Fsom - Tiny C library for managing SOM (Self-Organizing Maps) neural networks
  • Fvcom-mpi -
  • Fvcom - Unstructured Grid Finite Volume Coastal Ocean Model
  • Gabedit - Graphical user interface for several chemistry software packages
  • Gamess-us - General Atomic and Molecular Electronic Structure System (US)
  • Gbtolib - High-performance library for evaluation of molecular integrals
  • Gchemutils - C++ classes and Gtk3 widgets related to chemistry
  • Gdma - Anthony Stone's Gaussian Distributed Multipole Analysis
  • Geant4 - Simulate the passage of particles through matter
  • Gemmi - Macromolecular crystallography library and utilities
  • Getdp - Rather general finite element solver using mixed finite elements
  • Ghemical - Computational chemistry software package
  • Ghmm - General Hidden Markov Model Library in C
  • Gnudatalanguage -
  • Gpaw-setups - Setups (data files) for py-gpaw, the DFT quantum chemistry software
  • Gramps - GTK3-based genealogy program
  • Grib_api - ECMWF API for WMO FM-92 GRIB messages
  • Gromacs - Compute molecular dynamics
  • Gsmc - Smith chart program for impedance matching
  • Gtamsanalyzer - Qualitative Research Software for the Free World for GNUstep
  • Gwyddion - Gtk2 based SPM data visualization and analysis tool
  • H5utils - Set of utilities for visualization and conversion of HDF5 format
  • H5z-zfp - Registered ZFP compression plugin for HDF5
  • Harminv - Solver of harmonic inversion
  • Hdf - Hierarchical Data Format library (from NCSA)
  • Hdf5-110 - Hierarchical Data Format library (from NCSA) 1.10.x
  • Hdf5-18 - Hierarchical Data Format library (from NCSA) 1.8
  • Hdf5 - Hierarchical Data Format library (from NCSA) (latest)
  • Healpix - Software for pixelization, visualization, etc of data on the sphere
  • Helfem - Finite element methods for electronic structure calculations
  • Hepmc3 - Event record for High Energy Physics Monte Carlo generators/simulation
  • Highfive - Header-only C++ HDF5 interface
  • Hypre - Scalable Linear Solvers and Multigrid Methods
  • Iboview - Program for analyzing molecular electronic structure
  • Isaac-cfd - Integrated Solution Algorithm for Arbitrary Configuration
  • Jdftx - Software for joint density functional theory in chemistry
  • Jmol - Java 3D viewer for chemical structures
  • Jstrack - Freeware hurricane tracking program
  • Kalzium - Periodic table of elements for KDE
  • Kim-api - Framework for reliable, reproducible, portable molecular simulations
  • Kplib - Library for finding optimal Generalized Monkhorst-Pack k-points grid
  • Kst2 - Data viewing and plotting tool
  • Lammps - Classical molecular dynamics code with a focus on materials modeling
  • Lamprop - Calculates properties of fiber reinforced composites
  • Latte - Quantum chemistry Density functional tight binding molecular dynamics
  • Libaec - Adaptive entropy coding library
  • Libccp4 - Protein X-ray crystallography toolkit
  • Libcifpp - Library to manipulate mmCIF and PDB files
  • Libcint - General GTO integrals for quantum chemistry
  • Libctl - Control Language Library
  • Libecpint - Library for the evaluation of integrals over effective core potentials
  • Libefp - Effective fragment potential method in quantum chemistry
  • Libgeodecomp -
  • Libgetar - Library to read and write GEneric Trajectory ARchives
  • Libghemical - Support libraries of science/ghemical port
  • Libgridxc - Library to compute the exchange and correlation energy and potentials
  • Libint - Evaluate the integrals in modern atomic and molecular theory
  • Libint2-psi4 - Evaluate the integrals in modern atomic and molecular theory (psi4)
  • Libint2 - Evaluate the integrals in modern atomic and molecular theory
  • Libkml - Reference implementation of OGC KML 2.2
  • Liblinear - Library for Large Linear Classification
  • Libmbd - Many-body dispersion library
  • Libmsym - Molecular point group symmetry library
  • Libnegf - Non Equilibrium Green's Functions library
  • Liboglappth - Support libraries of science/ghemical port
  • Libquantum - C library for quantum computing and quantum simulation
  • Libssm - C++ toolkit for superposition of macromolecules
  • Libsvm-python -
  • Libsvm - Library for Support Vector Machines
  • Libtensorflow1 - C API for TensorFlow, an open source platform for machine learning
  • Libvdwxc - Van der Waals density functional (DFT) library
  • Libxc - Library of exchange-correlation functionals for DFT
  • Liggghts - Discrete element method particle simulation software
  • Linux-zotero - Reference management for bibliographic data and research materials
  • Lm - Software for sampling trajectories of the reaction-diffusion equations
  • Luscus - Molecular editor and viewer
  • M-aneos - M-ANEOS program for construction of thermodynamic equations of state
  • Madness - Multiresolution adaptive numeric environment for scientific simulation
  • Maeparser - Parser for Schrodinger Maestro files
  • Massxpert - Software suite for (bio)chemists
  • Mbdyn - MultiBody Dynamics analysis system
  • Mcstas-comps - Component Library for the McStas neutron ray tracing package
  • Mcstas - Monte Carlo neutron ray tracing package
  • Mctc-lib - Computation tool chain library to work with molecular structure data
  • Mcxtrace-comps - Component Library for the McXtrace X-ray tracing package
  • Mcxtrace - Monte Carlo X-ray tracing package
  • Mdynamix - General purpose molecular dynamics code
  • Medit - Interactive meshes visualization
  • Meep - Finite-difference time-domain software for electromagnetic simulations
  • Mercantile - Spherical mercator coordinate and tile utilities
  • Metaphysicl - Metaprogramming, operator-overloaded classes for numerical simulations
  • Minc2 - Medical Imaging NetCDF
  • Mmdb2 - C++ toolkit for working with macromolecular coordinate files
  • Mmtf-cpp - C++ MMTF format API, decoder and encoder, for molecular structures
  • Mol2ps - Read molecular structure files and generate Postscript output
  • Molgif - Tool to create GIF animations of molecules
  • Molscript - Display 3D molecules in schematic and detailed representations
  • Molsketch -
  • Mopac - Semi-empirical (MNDO, etc.) molecular orbital calculation
  • Mp2d - Program for calculating the MP2D dispersion energy
  • Mpb - MIT Photonic-Bands
  • Mpqc - Massively Parallel Quantum Chemistry Program
  • Mrchem - MultiResolution Chemistry
  • Mrcpp - MultiResolution Computation Program Package
  • Msms - Program to efficiently compute molecular surfaces
  • Mstore - Molecular structure store for testing
  • Multicharge - Electronegativity equilibration model for atomic partial charges
  • Multiwfn - Multifunctional wavefunction analysis for quantum chemistry
  • Namd - Computer software for molecular dynamics simulation
  • Ncnn - High-performance neural network inference framework
  • Nest - Simulator for spiking neural network models
  • Netcdf-cxx - C++ library for machine-independent, array-oriented data access
  • Netcdf-fortran - Fortran library for machine-independent, array-oriented data access
  • Netcdf - C library for machine-independent, array-oriented data access
  • Nifticlib - Neuroimaging Informatics Technology Initiative data format
  • Nlcglib - Nonlinear CG methods for wave-function optimization in DFT
  • Nwchem-data - Data for NWChem, the computational chemistry software
  • Nwchem - High-performance computational chemistry software
  • Ocean - BSE code for core spectroscopy
  • Octopus - Scientific program aimed at the ab initio virtual experimentation
  • Openbabel - Chemical toolbox designed to speak the many languages of chemical data
  • Openems - Electromagnetic field solver using the EC-FDTD method
  • Openkim-models - Open Knowledgebase of Interatomic Models
  • Openmc - Monte Carlo neutron and photon transport simulation code
  • Openmodelica - Modelica-based modeling and simulation environment
  • Openmolcas - Quantum chemistry software package
  • Openmx - Nanoscale material simulations using density functional theories (DFT)
  • Opensim-core - Software for modeling of musculoskeletal structures
  • Opensph - Library and graphical tools for running SPH and N-body simulations
  • Opsin - Open Parser for Systematic IUPAC Nomenclature of chemical names
  • Orthanc-dicomweb - Orthanc plugin to bring support of the DICOMweb standard into Orthanc
  • Orthanc-mysql - Orthanc plugin to use MySQL/MariaDB for indexing or storage
  • Orthanc-postgresql - Orthanc plugin to use PostgreSQL for indexing or storage
  • Orthanc-webviewer - Orthanc plugin to extend Orthanc with a Web viewer of medical images
  • Orthanc - Lightweight DICOM server for healthcare and medical research
  • P5-algorithm-svmlight - Perl interface to SVMLight Machine-Learning Package
  • P5-chemistry-3dbuilder - Generate 3D coordinates from a connection table
  • P5-chemistry-bond-find - Detect bonds in a molecule and assign formal bond orders
  • P5-chemistry-canonicalize - Number the atoms in a molecule in a unique way
  • P5-chemistry-elements - Perl extension for working with Chemical Elements
  • P5-chemistry-file-mdlmol - MDL molfile reader/write
  • P5-chemistry-file-mopac - MOPAC 6 input file reader/writer
  • P5-chemistry-file-pdb - Perl module to read and write PDB files
  • P5-chemistry-file-sln - SLN linear notation parser/writer
  • P5-chemistry-file-smarts - SMARTS chemical substructure pattern linear notation parser
  • P5-chemistry-file-smiles - SMILES linear notation parser/writer
  • P5-chemistry-file-vrml - Generate VRML models for molecules
  • P5-chemistry-file-xyz - XYZ molecule format reader/writer
  • P5-chemistry-formulapattern - Match molecule by formula
  • P5-chemistry-internalcoords - Represent the position of an atom using internal coordinates
  • P5-chemistry-isotope - Table of the isotopes exact mass data
  • P5-chemistry-macromol - Perl toolkit to describe macromolecules
  • P5-chemistry-midaspattern - Select atoms in macromolecules
  • P5-chemistry-mok - Molecular awk interpreter
  • P5-chemistry-mol - Perl toolkit to describe molecules
  • P5-chemistry-pattern - Chemical substructure pattern matching
  • P5-chemistry-reaction - Represent a ring as a substructure of a molecule
  • P5-chemistry-ring - Represent a ring as a substructure of a molecule
  • P5-geo-bufr - Perl extension for handling of WMO BUFR files
  • P5-geo-calc - Simple geo calculator for points and distances
  • P5-geo-coordinates-converter-iarea - Some utility functions around iArea
  • P5-geo-coordinates-converter - Simple converter of geo coordinates
  • P5-geo-coordinates-transform - Transform Latitude/Longitude between various different coordinate functions
  • P5-geo-readgrib - Perl module provides read access to GRIB files
  • P5-geo-webservice-elevation-usgs - Perl extension for elevation queries against USGS web services
  • P5-mcstas-tools - Perl based tools for the McStas neutron ray tracing package
  • P5-perlmol - Perl modules for molecular chemistry
  • P5-physics-unit - Manipulate Physics units and dimensions
  • Packmol - Pack molecules in defined regions of space
  • Pagmo2 - Platform to perform parallel computations of optimization tasks
  • Paje - Generic visualization tool for GNUstep (Gantt chart and more)
  • Paraview - Powerful scientific data visualization application
  • Pastix - PaStiX a sparse direct solver
  • Pcmsolver - API for the Polarizable Continuum Model
  • Phonopy - Package for phonon calculations at harmonic and quasi-harmonic levels
  • Plumed - PLUgin for MolEcular Dynamics
  • Pnetcdf - Library providing high-performance I/O
  • Polytope - Library for generating Voronoi and Voronoi-like tessellations
  • Precice - Coupling library for partitioned multi-physics simulations
  • Psi4 - Open-source suite of ab initio quantum chemistry programs
  • Psychopy - Psychophysics toolkit for Python
  • Pulseview - GUI client that supports various hardware logic analyzers
  • Py-dendropy - Phylogenetic computing library
  • Py-gpy - Gaussian process toolbox
  • Py-gpyopt - Bayesian optimization toolbox based on GPy
  • Py-hepmc3 - Event record for High Energy Physics Monte Carlo generators/simulation
  • Py-mdanalysis - Python library to analyze molecular dynamics trajectories
  • Py-mdanalysistests - Test code and the trajectory data for test cases of MDAnalysis
  • Py-openfermion-dirac - Interface between OpenFermion and Dirac
  • Py-openfermion-pyscf - Interface between OpenFermion and PySCF
  • Py-openfermion - Electronic structure package for quantum computers
  • Py-openmc - Monte Carlo neutron and photon transport simulation code (Python)
  • Py-pubchempy - Simple Python wrapper around the PubChem PUG REST API
  • Py-pyfr - Framework for solving advection-diffusion type problems
  • Py-pyne - PyNE The Nuclear Engineering Toolkit
  • Py-pyquante - Quantum chemistry in Python
  • Py-scientificpython - Various Python modules for scientific computing
  • Py-simplespectral - Simplified scipy.signal.spectral module with only pyFFTW support
  • Py-abipy - Library for analyzing the results produced by ABINIT
  • Py-access - Calculate spatial accessibility metrics
  • Py-arbor - Multi-compartment neural network simulation library
  • Py-arch - Autoregressive Conditional Heteroskedasticity (ARCH) models
  • Py-asap3 - Classical potentials for MD with ASE
  • Py-asdf-standard - ASDF Standard schemas
  • Py-asdf-transform-schemas - ASDF schemas for transforms
  • Py-asdf-unit-schemas - ASDF schemas for units
  • Py-asdf - Python tools to handle ASDF files
  • Py-ase - Atomic simulation environment
  • Py-atomium - Molecular modeller and file parser
  • Py-avogadrolibs - Python bindings for Avogadro2 chemistry libraries
  • Py-boutdata - Python package for collecting BOUT++ data
  • Py-boututils - Python package containing BOUT++ utils
  • Py-cdo - Python binding to CDO (Climate Data Operators)
  • Py-cfgrib - Map GRIB files to the NetCDF Common Data Model following the CF Convention using ecCodes
  • Py-chainer-chemistry - Library for deep learning in biology and chemistry
  • Py-chainer - Deep learning framework
  • Py-chempy - Package useful for solving problems in chemistry
  • Py-cirq-aqt - Cirq module to run on AQT quantum computers
  • Py-cirq-core - Framework for Noisy Intermediate Scale Quantum (NISQ) circuits
  • Py-cirq-google - Google Cirq adapter for IQM's quantum architectures
  • Py-cirq-ionq - Cirq module to run on IonQ quantum computers
  • Py-cirq-pasqal - Cirq module to run on pasqal quantum computers
  • Py-cirq-rigetti - Cirq module to run on Rigetti quantum computers
  • Py-coards - COARDS compliant time parser
  • Py-dftbplus - DFTB+ Package for performing fast atomistic simulations
  • Py-dimod - DWave Shared API for QUBO/Ising samplers
  • Py-dipy - Python toolbox for analysis of MR diffusion imaging
  • Py-dlib - Machine learning framework written in C++ (python bindings)
  • Py-dwave-cloud-client - DWave REST interface to communicate with D-Wave Solver API servers
  • Py-dwave-greedy - DWave Greedy binary quadratic model solvers
  • Py-dwave-hybrid - DWave Hybrid asynchronous decomposition sampler prototype framework
  • Py-dwave-inspector - DWave Problem Inspector
  • Py-dwave-neal - DWave Simulated annealing sampler for general Ising model graphs
  • Py-dwave-networkx - DWave Extension of the NetworkX Python package for graphs
  • Py-dwave-ocean-sdk - DWave Meta-package for D-Wave's Ocean tools
  • Py-dwave-preprocessing - DWave Preprocessing tools to aid in solving binary quadratic models
  • Py-dwave-samplers - DWave Classical algorithms for solving binary quadratic models
  • Py-dwave-system - DWave API for incorporating the D-Wave system as a sampler
  • Py-dwave-tabu - DWave Tabu solver for QUBO/Ising problems
  • Py-dwavebinarycsp - DWave Map CSP with binary variables to binary quadratic models
  • Py-earthpy - Plot and manipulate spatial data in Python
  • Py-eccodes-python - Python interface to the ecCodes BUFR and GRIB de/encoder
  • Py-eccodes - Python interface to the ecCodes BUFR and GRIB de/encoder
  • Py-emmet-core - Materials API Toolkit for the Materials Project
  • Py-esda - Exploratory Spatial Data Analysis
  • Py-fresnel - Publication quality path tracing in real time
  • Py-gemmi - Macromolecular crystallography library and utilities
  • Py-geolinks - Utilities to deal with geospatial links
  • Py-geomet - GeoJSON <-> WKT/WKB conversion utilities
  • Py-geometer - Python geometry package based on projective geometry and numpy
  • Py-geometric - Geometry optimization for quantum chemistry
  • Py-gpaw - DFT and beyond within the projector-augmented wave method in chemistry
  • Py-gsd - GSD (General Simulation Data) file format for Python
  • Py-h5json - Tools and library for representing HDF5 in JSON
  • Py-h5py - General-purpose Python interface to the HDF5 library
  • Py-hcluster - Hierarchical Clustering Package For Scipy
  • Py-hiphive - High-order force constants for the masses
  • Py-hoomd-blue - Molecular dynamics and Monte Carlo soft matter simulation
  • Py-inequality - Spatial inequality analysis for PySAL
  • Py-ipygany -
  • Py-jupyter_jsmol - JSmol viewer widget for Jupyter Notebooks and JupyterLab
  • Py-kim-query - Helper routines for querying the OpenKIM repository
  • Py-kimpy - Python interface to the KIM-API
  • Py-kinematics - Python module to do attitude kinematics
  • Py-kliff - KIM-based Learning-Integrated Fitting Framework
  • Py-kplib - Library for finding optimal Generalized Monkhorst-Pack k-points grid
  • Py-liac-arff - Read and write ARFF files in Python
  • Py-libgetar - Library to read and write GEneric Trajectory ARchives
  • Py-libpysal - Core components of PySAL A library of spatial analysis functions
  • Py-lifelines - Survival analysis in Python
  • Py-mdp - Modular toolkit for Data Processing
  • Py-meshio - I/O for many mesh formats
  • Py-mlpy - High performance Python package for predictive modeling
  • Py-mmcif -
  • Py-mmtf-python - MMTF (Macromolecular Transmission Format) Python API
  • Py-molmod - Collection of molecular modelling tools for python
  • Py-moltemplate - Tool to prepare simulations of molecules, complex molecular assemblies
  • Py-mp-api - API for server for the Materials Project
  • Py-mpcontribs-client - Client library for MPContribs API on contribs-api.materialsproject.org
  • Py-mrchem - MultiResolution Chemistry
  • Py-netcdf4 - Python Interface to the NetCDF Library (versions 3 and 4)
  • Py-netcdf-flattener - Flatten NetCDF files while preserving references
  • Py-nibabel - Read/write some common neuroimaging file formats
  • Py-nilearn - Statistical learning for neuroimaging in Python
  • Py-obspy - Python framework for seismological observatories
  • Py-oddt - Open Drug Discovery Toolkit
  • Py-openbabel - Chemical toolbox designed to speak the many languages of chemical data
  • Py-openpiv - Python module for Particle Image Velocimetry
  • Py-optking - Python version of the PSI4 geometry optimization program by R.A. King
  • Py-paida - Pure Python scientific analysis package
  • Py-paramz - Parameterization framework
  • Py-penaltymodel - DWave Utilities and interfaces for using penalty models
  • Py-phono3py - Software to calculate phonon-phonon interaction and related properties
  • Py-phonopy - Package for phonon calculations at harmonic and quasi-harmonic levels
  • Py-pupynere - NetCDF file reader and writer
  • Py-py3dmol - IPython interface for embedding 3Dmol.js views
  • Py-pyaixi - Implementation of the MC-AIXI-CTW AI algorithm
  • Py-pyberny - Optimizer of molecular geometries with respect to the total energy
  • Py-pycsw - OGC CSW server implementation
  • Py-pydicom - Read, modify, and write DICOM files with Python code
  • Py-pygeodesy - Pure Python geodesy tools
  • Py-pygeometa - Generate metadata for geospatial datasets
  • Py-pygmo2 - Python platform to perform parallel computations of optimisation tasks
  • Py-pyked - Package for manipulating Chemical Kinetics Experimental Data files
  • Py-pymatgen-analysis-alloys - PyMatgen add-on library with classes useful for describing alloys
  • Py-pymatgen - Python Materials Genomics is a robust materials analysis code
  • Py-pymbd - Many-body dispersion library
  • Py-pymol - OpenGL-based molecular visualization system
  • Py-pyosf - Python library for synching with OpenScienceFramework projects
  • Py-pyprecice - Coupling library for partitioned multi-physics simulations
  • Py-pyqubo - DWave Python DSL for constructing QUBOs from mathematical expressions
  • Py-pysal - Cross-platform library of spatial analysis functions
  • Py-pyscf - Python module for quantum chemistry
  • Py-pyteomics.biolccc - Python bindings for BioLCCC
  • Py-pyteomics - Python modules for proteomics data analysis
  • Py-qcelemental - Essentials for quantum chemistry
  • Py-qcengine - Quantum chemistry program executor and IO standardizer (QCSchema)
  • Py-qiskit-aer - Aer submodule of the Quiskit framework for quantum computing
  • Py-qiskit-dynamics - Qiskit ODE solver
  • Py-qiskit-experiments - Experiments submodule for Quiskit framework for quantum computing
  • Py-qiskit-finance - Quantum Finance module from the Qiskit quantum computing framework
  • Py-qiskit-ibm-experiment - IBM Experiment submodule for Quiskit framework for quantum computing
  • Py-qiskit-ibm-provider - Qiskit Provider for accessing IBM quantum devices and simulators
  • Py-qiskit-ibmq-provider - Qiskit Provider for accessing IBM quantum devices and simulators
  • Py-qiskit-nature - Natural science submodule for Quiskit framework for quantum computing
  • Py-qiskit-optimization - Optimization submodule of the Quiskit framework for quantum computing
  • Py-qiskit-terra - Terra submodule of the Quiskit framework for quantum computing
  • Py-qiskit - Qiskit meta-package SDK for working with quantum computers
  • Py-qspin - Learn quantum spin and entanglement
  • Py-quantities - Support for physical quantities with units, based on numpy
  • Py-rmf - Library to support reading and writing of Rich Molecular Format files
  • Py-rmsd - Calculate root-mean-square deviation (RMSD) between coordinate sets
  • Py-ruffus - Lightweight library for computational pipelines
  • Py-scikit-fuzzy - Fuzzy logic toolkit for SciPy
  • Py-scikit-learn - Machine learning algorithms for python
  • Py-scikit-optimize - Sequential model-based optimization toolbox
  • Py-scikit-sparse - Sparse matrix package
  • Py-scimath - Scientific and Mathematical calculations
  • Py-scipy - Scientific tools for Python
  • Py-scoria - Lightweight molecule manipulation codebase
  • Py-sdf - Simple SDF mesh generation in Python
  • Py-segregation - Analytics for spatial and non-spatial segregation in Python
  • Py-segyio - Python binding for segyio, the seismic data library
  • Py-signac - Manage large and heterogeneous data spaces on the file system
  • Py-sklearn-pandas - Pandas integration with sklearn
  • Py-skrebate - Relief-based feature selection algorithms
  • Py-spaghetti - Analysis of Network-constrained Spatial Data
  • Py-spglib - Library for finding and handling crystal symmetries (python binding)
  • Py-tensorflow-estimator - TensorFlow Estimator, an API to simplify machine learning programming
  • Py-tensorflow - Computation using data flow graphs for scalable machine learning
  • Py-thewalrus - Open source library for hafnian calculation
  • Py-tobler - Areal Interpolation
  • Py-trainstation - Convenient training of linear models
  • Py-tweedledum - Library for analysis, compilation, synthesis of quantum circuits
  • Py-vedo - Python module for scientific analysis and visualization of 3D objects
  • Py-veusz - Scientific plotting package
  • Py-ws2300 - Driver for the LaCrosse WS-2300 weather station
  • Py-xbout - Collect data from BOUT++ runs in python using xarray
  • Pybrain - Swiss Army knife for neural networking
  • Pycdf - Python Interface to the Unidata NetCDF Library
  • Pynn - Simulator-independent language for building neuronal network models
  • Q - Molecular Dynamics (MD) tools
  • Qbox - First-principles molecular dynamics code
  • Qcl - Quantum computer simulator
  • Qiskit-aer - Quantum circuits simulator submodule of the Qiskit framework
  • Qmcpack - Many-body ab initio Quantum Monte Carlo code for quantum chemistry
  • Quantum-espresso-pseudopotentials - Pseudopotentials for use with Quantum Espresso
  • Quantum-espresso - Package for research in electronic structure, simulation, optimization
  • Quantum-jet - Cross-platform header-only library for simulating quantum circuits
  • Qwalk - Quantum Monte Carlo package for quantum chemistry computations
  • Rdkit - Collection of cheminformatics and machine-learning software
  • Rmf - Library to support reading and writing of Rich Molecular Format files
  • Rubygem-ai4r - Various Ruby artificial intelligence algorithm implementations
  • Rubygem-cdo - Ruby binding to CDO (Climate Data Operators)
  • Rubygem-rgeo-geojson - GeoJSON formatting and parsing in Ruby
  • Rubygem-rgeo-proj4 - Proj.4 extension for RGeo
  • Rubygem-rgeo-shapefile - RGeo module for reading the ESRI shapefile format
  • Rubygem-rgeo - Geospatial data library for Ruby (RGeo)
  • Rubygem-ruby-netcdf - Ruby interface to the NetCDF scientific IO library
  • Salome-configuration - Salome Project Multi-physics simulations Configuration
  • Salome-kernel - Salome Project Multi-physics simulations Kernel
  • Scidavis - Scientific data analysis and visualization
  • Sciplot - Modern C++ scientific plotting library powered by gnuplot
  • Segyio - Library to interact with SEG-Y & Seismic Unix formatted seismic data
  • Serac - High order nonlinear thermomechanical simulation code
  • Shelxle - Graphical user interface for small-molecule structure refinement
  • Siconos - Simulation framework for nonsmooth dynamical systems
  • Siesta - Program to perform efficient electronic structure calculations
  • Sigrok-cli - Framework for hardware logic analyzers, CLI client
  • Sigrok-firmware-fx2lafw - Cypress FX2 firmware for hardware logic analyzers
  • Sigrok-firmware-utils - Sigrok firmware extraction utilities
  • Sigrok-firmware - Sigrok firmware
  • Silo - Mesh and field I/O library and scientific database
  • Simbody - Multibody dynamics library for (bio)mechanical systems simulation
  • Simgrid - Simulator of the behavior of large-scale distributed systems
  • Simint - Obara-Saika (OS) method of calculating electron repulsion integrals
  • Simlib - SIMulation LIBrary for C++ programming language
  • Simple-dftd3 - Reimplementation of the DFT-D3 program
  • Simsmith - Java-based Smith Chart program
  • Sirius - Domain specific library for electronic structure calculations
  • Smoldyn - Biochemical simulator for molecular diffusion, surface interactions
  • Sparta - Gas simulator SPARTA DSMC software package
  • Spglib - C library for finding and handling crystal symmetries
  • Spheral - Environment for hydrodynamical & gravitational numerical simulations
  • Step - KDE interactive physics simulator
  • Svmlight - Implementation of Support Vector Machines (SVMs) in C
  • Tblite - Light-weight tight-binding framework
  • Teem - Libraries for representing, processing and visualizing scientific data
  • Tfel-edf - Code generation tool dedicated to material knowledge
  • Tfel - Code generation tool dedicated to material knowledge
  • Thermofun - Code for calculating thermodynamic properties of materials
  • Tinker - General purpose molecular modelling package
  • Trilinos - Solver for multi-physics engineering and scientific problems
  • Ttk - Topology ToolKit Topological data analysis and visualization
  • Tweedledum - Library for analysis, compilation, synthesis of quantum circuits
  • Udunits - Library for manipulating units of physical quantities
  • Ukrmol+ - Code to compute electron and positron scattering from molecules
  • V_sim - Visualization of atomic structures
  • Vipster - Crystalline and molecular structure visualisation program
  • Vmd - Molecular visualization program
  • Voro++ - Three-dimensional computations of the Voronoi tessellation
  • Votca - CSG and XTP libraries for atomistic simulations
  • Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
  • Wwplot - Plotting tool for experimental physics classes
  • Wxmacmolplt - Graphical user interface principally for the GAMESS program
  • Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
  • Xcrysden - Crystalline and molecular structure visualisation program
  • Xdrawchem - Two-dimensional molecule drawing program
  • Xmakemol - Molecule Viewer Program Based on Motif Widget
  • Xtb - Semiempirical Extended Tight-Binding Program Package
  • Yoda - Particle physics package with classes for data analysis, histogramming
  • Zotero - Reference management for bibliographic data and research materials
  • Zx - MQT ZX A library for working with ZX-diagrams

Checkout these related ports: