science
Scientific computing and research tools
511 packages
PackageDescriptionSizeVersionRdeps
2d-rewriterCellular automata simulator38.4KiB1.6_1abinitFull-featured atomic-scale first-principles simulation software320MiB10.4.72acadosFast and embedded solvers for nonlinear optimal control961KiB0.4.3afniAdvanced Functional Neuro Imaging1.96GiB26.0.00agrumGraphical modeler for Bayesian networks, influence diagrams, etc33.2MiB2.3.0_1aircraft-datcomModified USAF Aircraft Stability and Control Data Compendium38.0MiB0.0.20120723_6ALPSCoreGeneric algorithms and utilities for condensed matter physics10.2MiB2.3.2antiochC++ Chemical Kinetics, Thermodynaimics, and Transport Library2.75MiB0.4.0.156_14apbsElectrostatic and solvation properties for complex molecules40.3MiB1.5.102arborMulti-compartment neural network simulation library5.01MiB0.11.0_11ascent-visualizerVisualization and analysis runtime for multi-physics HPC simulations41.4MiB0.9.5_11atompawTool for projector augmented wave functions for molecular simulations15.9MiB4.2.0.3_31avogadro2Chemical editor and visualization application5.15MiB1.100.0avogadrolibsAvogadro2 libraries for chemical editor and visualization applications60.5MiB1.100.0_13axomInfrastructure for development of multi-physics applications and tools11.5MiB0.10.1_31bagelBrilliantly Advanced General Electronic-structure Library139MiB1.2.2.132_17bddsolveBDD-based satisfiability and reachability solver340KiB1.04_20BerkeleyGWScientific program aimed at the ab initio virtual experimentation107MiB4.0_2bodrChemistry data like element and isotope properties, atomic radii, etc1.35MiB101bout++Plasma fluid finite-difference simulation code6.42MiB5.1.1_5buddyBinary Decision Diagram library1.63MiB2.4_22canteraChemical kinetics, thermodynamics, and transport tool suite44.1MiB3.1.0_4cardioidCardiac simulation toolkit1.04MiBg20211026_4cdf3Device independent view of the CDF data model14.1MiB3.9.1_11cdk-chemistryChemistry Development Kit26.0MiB2.7.1cdoClimate Data Operators11.8MiB2.5.4_12cgnslibCFD General Notation System library code4.70MiB4.5.1,14cgribexLightweight GRIBEX in C with portable Fortran interface558KiB2.0.0_11checkmolAnalyze molecules for the presence of functional groups776KiB0.5_18chemical-mime-dataCollection of chemical MIME types for UNIX desktops88.0KiB0.1.94_122chemicalfunC++ library for working with chemical reactions and formulas1.24MiB0.1.8_41CheMPS2Spin-adapted implementation of DMRG for ab initio quantum chemistry1.75MiB1.8.12_6chemtoolDraw organic molecules easily and store them909KiB1.6.14_5chemtool-develDrawing organic molecules easily and store them (developer version)848KiB1.7.20050716_13chimes-calculatorChebyshev Interaction Model for Efficient Simulation850KiB1.0.2_11ChipmunkPhysics2D physics engine written in C5.21MiB7.0.1_2chrono-physics-simulation-engineC++ library for multi-physics simulation1.04GiB9.0.1_3clhepObject-oriented toolkit for particle physics applications by CERN11.7MiB2.4.7.21clipperLibraries for the organisation of crystallographic data4.37MiB2.1.20180802_5code_saturneEDF's general purpose Computational Fluid Dynamics (CFD) software328MiB8.1.1_5coltJava package for scalable scientific and technical computing12.0MiB1.2.0_2conduitSimplified data exchange for HPC simulations11.6MiB0.9.5_14coordgenlibsSchrodinger-developed 2D coordinate generation948KiB3.0.21cp2kQuantum chemistry and solid state physics software package399MiB2025.2cp2k-dataData for cp2k quantum chemistry package65.4MiB2025.21cpcmxExtended conductor-like polarizable continuum solvation model6.18MiB1.1.0csvtkCross-platform and ultrafast toolkit for CSV/TSV processing22.8MiB0.36.0_31dakotaInterface between analysis codes & iterative systems analysis methods85.2MiB6.22.0_1daltonPowerful molecular electronic structure program for quantum chemistry63.6MiB2020.0_6dd_packageMQT decision diagram package tailored to quantum computing292KiB2.2.0devisorDesign and Visualization Software Resource for FeatFlow4.91MiB2.1_3dftbplusDFTB+: Package for performing fast atomistic simulations22.0MiB24.1_51dftd3S. Grimme's dispersion correction for DFT, Hartree-Fock methods1.50MiB3.2.0.3_1dftd4Atomic-charge dependent london dispersion correction computation1.03MiB3.7.0.311dimodDWave: Shared API for QUBO/Ising samplers146KiB0.12.211dirac-quantum-chemistry-softwareProgram for atomic & molecular relativistic all-electron calculations113MiB22.0_31dkhWolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction161KiB1.2_6dlib-cppMachine learning framework written in C++15.3MiB20.0_12DRAWxtlCrystal structure visualization tool1.04MiB5.5_1dsspApplication to assign secondary structure to proteins6.21MiB4.4.11_2dwave-preprocessingDWave: Preprocessing tools to aid in solving binary quadratic models122KiB0.6.5dynareSoftware platform for handling a wide class of economic models21.4MiB5.4_14eccodesECMWF API for WMO FM-92 GRIB and FM-94 BUFR messages58.8MiB2.44.04elk-chemistryAll-electron full-potential linearised augmented-planewave code5.14MiB10.3.12_3epteElectronic Periodic Table of the Elements359KiB2.0.8_2erdAcesIII electron repulsion integrals1.03MiB3.0.6_6ergoQuantum chemistry program for large-scale atomic calculations9.37MiB3.8.2_2erkaleQuantum chemistry program to solve the electronic structure of atoms6.70MiBg20220405_10erkale-pseudopotentialsPseudopotentials for Erkale, the quantum chemistry program45.8MiBg202204052erkale-serialQuantum chemistry program to solve the electronic structure of atoms6.54MiBg20220405_10fasthenryMultipole-accelerated inductance analysis program1.53MiB3.0.w.021113_1fastjetPackage for jet finding in pp and e+e- collisions76.1MiB3.5.1feff10Ab initio scattering calculations of X-ray absorption fine structure19.6MiB10.0.0.16_1fleurFLAPW code for atomic computations in quantum chemistry and physics14.3MiB7.2_4FrontISTRLarge-Scale Parallel FEM Program for Nonlinear Structural Analysis357MiB5.2_6fsomTiny C library for managing SOM (Self-Organizing Maps) neural networks119KiBg20151117_2gabeditGraphical user interface for several chemistry software packages6.17MiB2.5.1.300720_2gbtolibHigh-performance library for evaluation of molecular integrals2.36MiB3.0.3_51gchemutilsC++ classes and Gtk3 widgets related to chemistry5.95MiB0.14.17_5gcpGeometrical Counter-Poise Correction834KiB2.3.2gdmaAnthony Stone's Gaussian Distributed Multipole Analysis439KiB2.2.6_6geant4Simulate the passage of particles through matter3.28GiB11.3.2gemmiMacromolecular crystallography library and utilities5.00MiB0.7.31getdpRather general finite element solver using mixed finite elements2.75MiB3.6.0_11ghemicalComputational chemistry software package2.49MiB3.0.0_29ghmmGeneral Hidden Markov Model Library in C1.14MiB0.9.r3_3gnudatalanguageFree IDL-compatible incremental compiler81.0MiB1.1.3gpaw-setupsSetups (data files) for py-gpaw, the DFT quantum chemistry software50.3MiB0.9.200001grampsGTK3-based genealogy program77.6MiB6.0.6gromacsCompute molecular dynamics23.6MiB2025.4_11gsmcSmith chart program for impedance matching109KiB1.1_7h5utilsSet of utilities for visualization and conversion of HDF5 format309KiB1.13.2_4h5z-zfpRegistered ZFP compression plugin for HDF566.6KiB1.1.1harminvSolver of harmonic inversion108KiB1.4.2_21hdfHierarchical Data Format library (from NCSA)3.23MiB4.3.0,12hdf5Hierarchical Data Format library (from NCSA) (latest)92.0MiB1.12.2_2,187hdf5-110Hierarchical Data Format library (from NCSA) 1.10.x20.2MiB1.10.111hdf5-18Hierarchical Data Format library (from NCSA) 1.850.1MiB1.8.23healpixSoftware for pixelization, visualization, etc of data on the sphere2.27MiB3.50_62healpix-cSoftware for pixelization, visualization, etc of data on the sphere56.4KiB3.50_6helfemFinite element methods for electronic structure calculations4.26MiBg20251026hepmc3Event record for High Energy Physics Monte Carlo generators/simulation1.33MiB3.3.01highfiveHeader-only C++ HDF5 interface370KiB3.3.0hypreScalable Linear Solvers and Multigrid Methods7.88MiB2.33.0_14iboviewProgram for analyzing molecular electronic structure3.53MiB20150427_28InsightToolkitInsight Toolkit129MiB5.3.0_93InsightToolkit501Insight Toolkit49.4MiB5.0.1_31isaacIntegrated Solution Algorithm for Arbitrary Configuration19.6MiB4.2_17jdftxSoftware for joint density functional theory in chemistry81.0MiB1.7.0_6JmolJava 3D viewer for chemical structures110MiB16.1.25_1kalziumPeriodic table of elements for KDE34.0MiB25.12.11kim-apiFramework for reliable, reproducible, portable molecular simulations2.75MiB2.4.13kplibLibrary for finding optimal Generalized Monkhorst-Pack k-points grid314KiB1.1.1kstData viewing and plotting tool20.0MiB2.1lammpsClassical molecular dynamics code with a focus on materials modeling152MiB20241119_3lampropCalculates properties of fiber reinforced composites134KiB2020.12.28latteQuantum chemistry: Density functional tight binding molecular dynamics1.25MiB1.2.2_61libaecAdaptive entropy coding library163KiB1.1.441libccp4Protein X-ray crystallography toolkit1.93MiB8.0.02libcifppLibrary to manipulate mmCIF and PDB files444MiB7.0.8_31libcintGeneral GTO integrals for quantum chemistry2.45MiB6.1.31libctlControl Language Library1.36MiB4.5.0_52libecpintLibrary for the evaluation of integrals over effective core potentials3.02MiB1.0.71libefpEffective fragment potential method in quantum chemistry12.8MiB1.5.0libgetarLibrary to read and write GEneric Trajectory ARchives1.83MiB1.1.7libghemicalSupport libraries of science/ghemical port4.16MiB3.0.0_211libgridxcLibrary to compute the exchange and correlation energy and potentials711KiB2.0.2libintEvaluate the integrals in modern atomic and molecular theory7.79MiB1.2.1.155libint2Evaluate the integrals in modern atomic and molecular theory81.2MiB2.11.0_21libint2-psi4Evaluate the integrals in modern atomic and molecular theory (psi4)810MiB0.1.2.7.2_61libkmlReference implementation of OGC KML 2.24.51MiB1.3.0_311liblinearLibrary for Large Linear Classification170KiB2.49libmbdMany-body dispersion library784KiB0.12.5_42libmsymMolecular point group symmetry library234KiB0.2.32libnegfNon Equilibrium Green's Functions library1.26MiB1.1.3_41liboglappthSupport libraries of science/ghemical port285KiB1.0.0_51libpsmlLibrary to handle pseudopotentials in PSML format281KiB2.1.0libquantumC library for quantum computing and quantum simulation251KiB1.1.1_1libssmC++ toolkit for superposition of macromolecules333KiB1.4.0_4libsvmLibrary for Support Vector Machines360KiB3.242libsvm-pythonLibrary for Support Vector Machines39.9KiB3.24_1libvdwxcVan der Waals density functional (DFT) library3.24MiB0.4.6.201905101libxcLibrary of exchange-correlation functionals for DFT45.8MiB6.2.218liggghtsDiscrete element method particle simulation software11.3MiB3.8.0.58_7LinearElasticityElas, a solver for linear elasticity2.02MiB1.0.01linux-ai-ml-envLinux Python environment for running Stable Diffusion models and PyTorch CUDA examples6.61GiB1.0.2linux-zoteroReference management for bibliographic data and research materials133MiB6.0.10_2luscusMolecular editor and viewer641KiB0.8.6_4m-aneosM-ANEOS: program for construction of thermodynamic equations of state289KiB1.0.1_1madnessMultiresolution adaptive numeric environment for scientific simulation52.3MiB0.10.1.20180823_17maeparserParser for Schrodinger Maestro files297KiB1.3.3_12massxpertSoftware suite for (bio)chemists4.13MiB6.0.3_1mbdynMultiBody Dynamics analysis system8.98MiB1.7.3_19mcplMonte Carlo Particle Lists library383KiB2.2.0mcstasMonte Carlo neutron ray tracing package595KiB2.52mcstas-compsComponent Library for the McStas neutron ray tracing package334MiB2.5_3mctc-libComputation tool chain library to work with molecular structure data680KiB0.5.08mcxtraceMonte Carlo X-ray tracing package676KiB1.2_11mcxtrace-compsComponent Library for the McXtrace X-ray tracing package8.59MiB1.2mdynamixGeneral purpose molecular dynamics code744KiB5.3.0meditInteractive meshes visualization6.55MiB2012.02.05_5meepFinite-difference time-domain software for electromagnetic simulations16.7MiB1.29.0_8MetaPhysicLMetaprogramming, operator-overloaded classes for numerical simulations671KiB1.3.3_1minc2Medical Imaging NetCDF2.77MiB2.2.00_15,1mmdb2C++ toolkit for working with macromolecular coordinate files1.74MiB2.0.223mmgBidimensional and tridimensional remeshing4.64MiB5.8.01mmtf-cppC++ MMTF format API, decoder and encoder, for molecular structures109KiB1.1.0_1mol2psRead molecular structure files and generate Postscript output1.09MiB0.4c_2molgifTool to create GIF animations of molecules2.25MiBg20180108_37MolScriptDisplay 3D molecules in schematic and detailed representations2.83MiB2.1.2_4molsketch2D molecule editor4.21MiB0.8.2mopacSemi-empirical (MNDO, etc.) molecular orbital calculation5.91MiB23.2.2,1mp2dProgram for calculating the MP2D dispersion energy111KiBf20190610mpbMIT Photonic-Bands686KiB1.12.01mpqcMassively Parallel Quantum Chemistry Program115MiB2.3.1_522mrchemMultiResolution Chemistry2.88MiB1.1.41mrcppMultiResolution Computation Program Package56.2MiB1.5.0_11mstoreMolecular structure store for testing651KiB0.3.01multichargeElectronegativity equilibration model for atomic partial charges251KiB0.4.01multiwfnMultifunctional wavefunction analysis for quantum chemistry25.5MiB3.8_5mutationppMUlticomponent Thermodynamic And Transport library for IONized gases2.24MiB1.0.6.d2ncrystalLibrary for thermal neutron transport in crystals and other materials6.52MiB4.2.8nestSimulator for spiking neural network models52.6MiB3.8_5netcdfC library for machine-independent, array-oriented data access5.76MiB4.9.333netcdf-cxxC++ library for machine-independent, array-oriented data access1.29MiB4.3.1_31netcdf-fortranFortran library for machine-independent, array-oriented data access1.94MiB4.6.22nifticlibNeuroimaging Informatics Technology Initiative data format1.08MiB2.0.0_2nlcglibNonlinear CG methods for wave-function optimization in DFT1.57MiB1.1.0_3numsaSolvent accessible surface area calculation289KiB0.2.01nwchemHigh-performance computational chemistry software96.0MiB7.3.1nwchem-dataData for NWChem, the computational chemistry software45.9MiB7.3.11ocean-spectroscopy-codeBSE code for core spectroscopy9.28MiB3.1.0_4octopusScientific program aimed at the ab initio virtual experimentation187MiB16.0openbabelChemical toolbox designed to speak the many languages of chemical data17.6MiB3.1.1.178_69openemsElectromagnetic field solver using the EC-FDTD method1.54MiB0.0.36_71openkim-modelsOpen Knowledgebase of Interatomic Models310MiB2021.08.11_21openmodelicaModelica-based modeling and simulation environment99.7MiB1.25.7openmolcasQuantum chemistry software package1.45GiB25.10openmxNanoscale material simulations using density functional theories (DFT)360MiB3.9.9_2OpenSim-coreSoftware for modeling of musculoskeletal structures107MiB4.1_9OpenSPHLibrary and graphical tools for running SPH and N-body simulations19.9MiB0.4.1_11opsinOpen Parser for Systematic IUPAC Nomenclature of chemical names7.03MiB3.0.20190223_1optenchVirtual optical bench1.68MiB1.2.5orthancLightweight DICOM server for healthcare and medical research10.2MiB1.12.10_14orthanc-dicomwebOrthanc DICOMWeb plugin3.87MiB1.21_1orthanc-mysqlOrthanc plugin to use MySQL/MariaDB for indexing or storage2.46MiB5.2_1orthanc-postgresqlOrthanc plugin to use PostgreSQL for indexing or storage2.84MiB10.0orthanc-webviewerOrthanc web viewer plugin2.09MiB2.10p5-Chemistry-3DBuilderGenerate 3D coordinates from a connection table9.36KiB0.10_11p5-Chemistry-Bond-FindDetect bonds in a molecule and assign formal bond orders36.5KiB0.23_15p5-Chemistry-CanonicalizeNumber the atoms in a molecule in a unique way18.7KiB0.11_14p5-Chemistry-ElementsPerl extension for working with Chemical Elements35.8KiB1.081p5-Chemistry-File-MDLMolMDL molfile reader/write19.4KiB0.21_11p5-Chemistry-File-MopacMOPAC 6 input file reader/writer9.77KiB0.15_11p5-Chemistry-File-PDBPerl module to read and write PDB files10.7KiB0.23_12p5-Chemistry-File-SLNSLN linear notation parser/writer29.3KiB0.11_11p5-Chemistry-File-SMARTSSMARTS chemical substructure pattern linear notation parser15.2KiB0.22_12p5-Chemistry-File-SMILESSMILES linear notation parser/writer22.9KiB0.47_25p5-Chemistry-File-VRMLGenerate VRML models for molecules31.3KiB0.10_11p5-Chemistry-File-XYZXYZ molecule format reader/writer5.33KiB0.11_11p5-Chemistry-FormulaPatternMatch molecule by formula15.5KiB0.10_11p5-Chemistry-InternalCoordsRepresent the position of an atom using internal coordinates19.4KiB0.18_13p5-Chemistry-IsotopeTable of the isotopes exact mass data78.1KiB0.11_11p5-Chemistry-MacroMolPerl toolkit to describe macromolecules9.40KiB0.06_13p5-Chemistry-MidasPatternSelect atoms in macromolecules18.2KiB0.11_11p5-Chemistry-MokMolecular awk interpreter29.3KiB0.25_11p5-Chemistry-MolPerl toolkit to describe molecules139KiB0.4020p5-Chemistry-OpenSMILESOpenSMILES format reader and writer115KiB0.12.0p5-Chemistry-PatternChemical substructure pattern matching25.0KiB0.27_16p5-Chemistry-ReactionRepresent a ring as a substructure of a molecule22.2KiB0.02_11p5-Chemistry-RingRepresent a ring as a substructure of a molecule21.2KiB0.20_16p5-Geo-BUFRPerl extension for handling of WMO BUFR files491KiB1.40p5-Geo-CalcSimple geo calculator for points and distances32.8KiB0.12p5-Geo-Coordinates-ConverterSimple converter of geo coordinates41.7KiB0.13_12p5-Geo-Coordinates-Converter-iAreaSome utility functions around iArea14.1MiB0.14_11p5-Geo-Coordinates-TransformTransform Latitude/Longitude between various different coordinate functions14.7KiB0.101p5-Geo-WebService-Elevation-USGSPerl extension for elevation queries against USGS web services36.5KiB0.201p5-Mcstas-ToolsPerl based tools for the McStas neutron ray tracing package614KiB2.5_3p5-PerlMolPerl modules for molecular chemistry8.68KiB0.3500_2p5-Physics-UnitManipulate Physics units and dimensions272KiB0.60packmolCreates Initial Configurations for Molecular Dynamics Simulations296KiB21.1.4pagmo2Platform to perform parallel computations of optimization tasks19.8MiB2.19.1_73pajeGeneric visualization tool for GNUstep (Gantt chart and more)1.59MiB1.97_131paraviewPowerful scientific data visualization application348MiB5.13.3_11parthenonPortable block-structured Adaptive Mesh Refinement (AMR) framework4.98MiB24.08_3pastixPaStiX: a sparse direct solver2.96MiB6.3.2_2pcmsolverAPI for the Polarizable Continuum Model6.65MiB1.3.0_2PETScSuite of data structures and routines from Argonne National Laboratory91.0MiB3.22.4_16phonopyPackage for phonon calculations at harmonic and quasi-harmonic levels74.5KiB2.42.0plumedPLUgin for MolEcular Dynamics37.2MiB2.9.3_12pnetcdf-mpichLibrary providing high-performance I/O13.6MiB1.14.11pnetcdf-openmpiLibrary providing high-performance I/O13.8MiB1.14.1polytopeLibrary for generating Voronoi and Voronoi-like tessellations4.61MiB0.7.4_11psi4Open-source suite of ab initio quantum chemistry programs116MiB1.9.1_5pulseviewGUI client that supports various hardware logic analyzers1.76MiB0.4.2_8py311-abipyLibrary for analyzing the results produced by ABINIT57.7MiB0.9.8_3py311-accessCalculate spatial accessibility metrics336KiB1.1.9_31py311-arborMulti-compartment neural network simulation library2.63MiB0.11.0py311-archAutoregressive Conditional Heteroskedasticity (ARCH) models5.87MiB6.3.0py311-asap3Classical potentials for MD with ASE4.00MiB3.12.8_4py311-asdfPython tools to handle ASDF files7.65MiB5.1.01py311-asdf-standardASDF Standard schemas252KiB1.4.02py311-asdf-transform-schemasASDF schemas for transforms768KiB0.6.01py311-aseAtomic simulation environment29.6MiB3.26.07py311-atomiumMolecular modeller and file parser649KiB1.0.11_4py311-avogadrolibsPython bindings for Avogadro2 chemistry libraries425KiB1.100.0py311-boutdataPython package for collecting BOUT++ data1.02MiB0.1.10_41py311-boututilsPython package containing BOUT++ utils701KiB0.1.9_51py311-cdoPython binding to CDO (Climate Data Operators)141KiB1.6.0_1py311-cfgribMap GRIB files to the NetCDF Common Data Model following the CF Convention using ecCodes430KiB0.9.15.1py311-chainerDeep learning framework12.3MiB7.8.1_131py311-chainer-chemistryLibrary for deep learning in biology and chemistry2.16MiB0.7.1_3py311-chempyPackage useful for solving problems in chemistry2.97MiB0.10.1_1py311-cirq-aqtCirq module to run on AQT quantum computers322KiB1.6.1_1py311-cirq-coreFramework for Noisy Intermediate Scale Quantum (NISQ) circuits28.3MiB1.6.1_14py311-cirq-googleGoogle Cirq adapter for IQM's quantum architectures9.52MiB1.6.12py311-cirq-ionqCirq module to run on IonQ quantum computers1.08MiB1.6.1_1py311-cirq-pasqalCirq module to run on pasqal quantum computers265KiB1.6.1_1py311-cirq-webCirq module to visualize quantum circuits in 3D in a web browser1.67MiB1.6.1py311-coardsCOARDS compliant time parser38.1KiB1.0.5_4py311-cornerMake some beautiful corner plots164KiB2.2.3py311-dftbplusDFTB+: Package for performing fast atomistic simulations82.9KiB24.1_1py311-dftd4Python API of the DFT-D4 project734KiB3.7.0py311-dimodDWave: Shared API for QUBO/Ising samplers36.6MiB0.12.2110py311-dipyPython toolbox for analysis of MR diffusion imaging28.6MiB1.10.0py311-dlibMachine learning framework written in C++ (python bindings)16.0MiB20.0.0_12py311-dwave-cloud-clientDWave: REST interface to communicate with D-Wave Solver API servers1.78MiB0.14.04py311-dwave-gateDWave: Gate model library3.49MiB0.3.41py311-dwave-greedyDWave: Greedy binary quadratic model solvers31.3KiB0.3.0_3py311-dwave-hybridDWave: Hybrid asynchronous decomposition sampler prototype framework957KiB0.6.141py311-dwave-inspectorDWave: Problem Inspector259KiB0.5.51py311-dwave-nealDWave: Simulated annealing sampler for general Ising model graphs20.0KiB0.6.0_31py311-dwave-networkxDWave: Extension of the NetworkX Python package for graphs1.10MiB0.8.185py311-dwave-ocean-sdkDWave: Meta-package for D-Wave's Ocean tools31.3KiB9.0.0py311-dwave-optimizationDWave: Nonlinear models for industrial optimization problems4.81MiB0.6.6_12py311-dwave-preprocessingDWave: Preprocessing tools to aid in solving binary quadratic models3.53MiB0.6.103py311-dwave-samplersDWave: Classical algorithms for solving binary quadratic models12.7MiB1.6.06py311-dwave-systemDWave: API for incorporating the D-Wave system as a sampler1.21MiB1.33.03py311-dwave-tabuDWave: Tabu solver for QUBO/Ising problems20.6KiB0.5.0_3py311-dwavebinarycspDWave: Map CSP with binary variables to binary quadratic models290KiB0.3.0_2py311-earthpyPlot and manipulate spatial data in Python2.23MiB0.9.4_5py311-eccodesPython interface to the ecCodes BUFR and GRIB de/encoder1.05MiB2.44.01py311-emmet-coreMaterials API Toolkit for the Materials Project1.96MiB0.64.0_11py311-esdaExploratory Spatial Data Analysis2.04MiB2.8.04py311-gemmiMacromolecular crystallography library and utilities3.85MiB0.7.3py311-geolinksUtilities to deal with geospatial links22.5KiB0.2.3_11py311-geometGeoJSON <-> WKT/WKB conversion utilities296KiB1.1.0py311-geometerPython geometry package based on projective geometry and numpy800KiB0.4.2py311-geometricGeometry optimization for quantum chemistry4.68MiB1.1_2py311-gpawDFT and beyond within the projector-augmented wave method in chemistry26.8MiB24.6.0_4py311-GPyGaussian process toolbox15.2MiB1.13.2_11py311-GPyOptBayesian optimization toolbox based on GPy906KiB1.2.6_2py311-gsdGSD (General Simulation Data) file format for Python1.65MiB3.4.1_11py311-h5jsonTools and library for representing HDF5 in JSON529KiB1.1.3_2py311-h5netcdfnetCDF4 via h5py767KiB1.6.11py311-h5pyGeneral-purpose Python interface to the HDF5 library5.92MiB3.15.133py311-h5pydh5py compatible client lib for HDF REST API2.02MiB0.18.0_1py311-HepMC3Event record for High Energy Physics Monte Carlo generators/simulation4.60MiB3.3.0py311-hiPhiveHigh-order force constants for the masses1.03MiB1.5py311-HofstadterToolsPackage for analyzing the Hofstadter model of particles in the lattice1.79MiB1.0.4_1py311-hoomd-blueMolecular dynamics and Monte Carlo soft matter simulation25.7MiB6.0.0py311-icetPythonic approach to alloy cluster expansions2.57MiB3.2py311-inequalitySpatial inequality analysis for PySAL211KiB1.1.21py311-ipygany3-D scientific visualization in Jupyter Notebooks11.2MiB0.5.0_41py311-jupyter-jsmolJSmol viewer widget for Jupyter Notebooks and JupyterLab26.7MiB2022.1.0_3py311-kim-queryHelper routines for querying the OpenKIM repository253KiB3.0.0_1py311-kimpyPython interface to the KIM-API4.56MiB2.1.31py311-kinematicsPython module to do attitude kinematics163KiB0.1.7_2py311-kliffKIM-based Learning-Integrated Fitting Framework2.04MiB0.4.4_1py311-kpLibLibrary for finding optimal Generalized Monkhorst-Pack k-points grid419KiB1.1.1_3py311-liac-arffRead and write ARFF files in Python141KiB2.5.0_1py311-libgetarLibrary to read and write GEneric Trajectory ARchives1.50MiB1.1.7_1py311-libpysalCore components of PySAL A library of spatial analysis functions11.8MiB4.13.016py311-lifelinesSurvival analysis in Python2.04MiB0.19.5_4py311-MDAnalysisPython library to analyze molecular dynamics trajectories23.6MiB2.7.0_21py311-MDAnalysisTestsTest code and the trajectory data for test cases of MDAnalysis107MiB2.7.0_2py311-mdpModular toolkit for Data Processing4.60MiB3.5_5py311-mercantileWeb mercator XYZ tile utilities153KiB1.2.1_11py311-meshioI/O for many mesh formats1.91MiB5.3.52py311-mmcifmmCIF Core Access Library2.31MiB0.90.0_1py311-mmtf-pythonMMTF (Macromolecular Transmission Format) Python API284KiB1.1.3_21py311-mnePython project for MEG and EEG data analysis31.0MiB1.11.0_1py311-molmodCollection of molecular modelling tools for python7.01MiB1.4.8_2py311-mp-apiAPI for server for the Materials Project1.12MiB0.34.0_2py311-mpcontribs-clientClient library for MPContribs API on contribs-api.materialsproject.org364KiB5.10.1_21py311-mplhepMatplotlib styles for HEP478KiB0.3.59_1py311-mplhep-dataFont (Data) sub-package for mplhep17.4MiB0.0.41py311-mrchemMultiResolution Chemistry555KiB1.1.4py311-ncrystalLibrary for thermal neutron transport in crystals and other materials9.92MiB4.2.8py311-neoPackage for representing electrophysiology data in Python9.78MiB0.14.3py311-netcdf-flattenerFlatten NetCDF files while preserving references144KiB1.2.0_2py311-netCDF4Python Interface to the NetCDF Library (versions 3 and 4)2.01MiB1.7.28py311-nglviewIPython widget to view molecular structures and trajectories34.4MiB4.0_11py311-nibabelRead/write some common neuroimaging file formats14.5MiB5.3.21py311-obspyPython framework for seismological observatories46.7MiB1.4.2_3py311-oddtOpen Drug Discovery Toolkit12.6MiB0.7_3py311-openbabelChemical toolbox designed to speak the many languages of chemical data3.71MiB3.1.1.1_1py311-openEMSElectromagnetic field solver using the EC-FDTD method367KiB0.0.36_1py311-OpenFermionElectronic structure package for quantum computers76.5MiB1.7.1_12py311-OpenFermion-DiracInterface between OpenFermion and Dirac203KiBg20220812_3py311-openpivPython module for Particle Image Velocimetry63.0MiB0.25.3py311-optkingPython version of the PSI4 geometry optimization program by R.A. King2.17MiB0.3.0_31py311-paidaPure Python scientific analysis package4.09MiB3.2.1.2.10_2py311-paramzParameterization framework1.22MiB0.9.6_11py311-penaltymodelDWave: Utilities and interfaces for using penalty models305KiB1.3.02py311-periodictableExtensible periodic table of the elements pre-populated with data3.22MiB2.0.2py311-phono3pySoftware to calculate phonon-phonon interaction and related properties3.62MiB3.9.0_2py311-phonopyPackage for phonon calculations at harmonic and quasi-harmonic levels5.50MiB2.42.0_23py311-pnetcdfObject-oriented python interface to the PnetCDF library1.19MiB1.0.0_1py311-PubChemPySimple Python wrapper around the PubChem PUG REST API207KiB1.0.4_11py311-pupynereNetCDF file reader and writer91.9KiB1.0.15_10py311-py-OpenFermion-PySCFInterface between OpenFermion and PySCF91.2KiB0.5_3py311-py3DmolIPython interface for embedding 3Dmol.js views57.6KiB2.4.2_1py311-pyaixiImplementation of the MC-AIXI-CTW AI algorithm469KiB1.0.4_2py311-pybernyOptimizer of molecular geometries with respect to the total energy274KiB0.6.3_2py311-pycswOGC CSW server implementation4.34MiB2.6.2_2py311-pydicomRead, modify, and write DICOM files with Python code19.1MiB3.0.1py311-PyFRFramework for solving advection-diffusion type problems6.30MiB2.1py311-pygeodesyPure Python geodesy tools11.3MiB23.4.23_1py311-pygeometaGenerate metadata for geospatial datasets497KiB0.15.3_5py311-pygmo2Python platform to perform parallel computations of optimisation tasks3.15MiB2.19.7_81py311-pykedPackage for manipulating Chemical Kinetics Experimental Data files1022KiB0.4.1.16_4py311-pymatgenPython Materials Genomics is a robust materials analysis code33.4MiB2025.10.75py311-pymatgen-analysis-alloysPyMatgen add-on library with classes useful for describing alloys341KiB0.0.7_11py311-pymbdMany-body dispersion library238KiB0.12.5_2py311-pymolOpenGL-based molecular visualization system25.5MiB3.0.0_2py311-pynnSimulator-independent language for building neuronal network models3.67MiB0.12.3_1py311-pynrrdPure Python module for reading and writing NRRD files204KiB1.1.3py311-pyosfPython library for synching with OpenScienceFramework projects272KiB1.0.5_1py311-pyphotLibrary for computing photometry from spectra80.1MiB1.6.0py311-pyquboDWave: Python DSL for constructing QUBOs from mathematical expressions784KiB1.4.0_3py311-pysalMeta Package for PySAL - A library of spatial analysis functions79.4KiB25.7py311-pyscfPython module for quantum chemistry88.4MiB2.8.0_22py311-pyteomicsPython modules for proteomics data analysis3.15MiB4.7.5_3py311-qcelementalEssentials for quantum chemistry5.10MiB0.29.0_13py311-qcengineQuantum chemistry program executor and IO standardizer (QCSchema)4.49MiB0.30.0_42py311-qiskitOpen-source SDK for working with quantum computers34.3MiB2.2.1_2py311-qspinLearn quantum spin and entanglement233KiB2.3.3_1py311-quantitiesSupport for physical quantities with units, based on numpy1.26MiB0.16.22py311-rmfLibrary to support reading and writing of Rich Molecular Format files9.23MiB1.7.0py311-rmsdCalculate root-mean-square deviation (RMSD) between coordinate sets227KiB1.6.3_11py311-ruffusLightweight library for computational pipelines3.38MiB2.8.4_1py311-sarpyRead, write and process complex SAR and other associated data18.5MiB1.3.62py311-scikit-fuzzyFuzzy logic toolkit for SciPy2.29MiB0.5.0_1py311-scikit-learnMachine learning algorithms for python53.8MiB1.7.247py311-scikit-optimizeSequential model-based optimization toolbox1.20MiB0.10.2py311-scikit-sparseSparse matrix package495KiB0.4.16_21py311-scimathScientific and Mathematical calculations1.55MiB5.0.0_2py311-scipyScientific tools for Python208MiB1.11.1_4,1183py311-scoriaLightweight molecule manipulation codebase42.9MiB1.0.5_2py311-sdfSimple SDF mesh generation in Python487KiB0.1_4py311-seekpathObtain, visualize k-vector coefficients in crystal Brillouin zone397KiB2.1.0_11py311-segregationAnalytics for spatial and non-spatial segregation in Python1.28MiB2.5.32py311-segyioPython binding for segyio, the seismic data library632KiB1.9.13_1py311-signacManage large and heterogeneous data spaces on the file system1.59MiB2.2.0py311-SimpleSpectralSimplified scipy.signal.spectral module with only pyFFTW support42.2KiB1.0.0_41py311-sklearn-pandasPandas integration with sklearn103KiB2.2.0_2py311-skrebateRelief-based feature selection algorithms259KiB0.62_2py311-spaghettiAnalysis of Network-constrained Spatial Data621KiB1.7.62py311-spglibLibrary for finding and handling crystal symmetries (python binding)255KiB2.6.09py311-symfcGenerate symmetrized force constants1.04MiB1.3.11py311-tensorflowComputation using data flow graphs for scalable machine learning1.79GiB2.13.12py311-thewalrusOpen source library for hafnian calculation1.09MiB0.21.0_1py311-toblerAreal Interpolation276KiB0.12.12py311-trainstationConvenient training of linear models304KiB1.1_12py311-trx-pythonExperiments with new file format for tractography542KiB0.31py311-tweedledumLibrary for analysis, compilation, synthesis of quantum circuits2.64MiB1.1.1.20221123_1py311-vedoPython module for scientific analysis and visualization of 3D objects12.4MiB2025.5.4py311-veuszScientific plotting package12.7MiB4.2py311-xboutCollect data from BOUT++ runs in python using xarray2.04MiB0.3.5_4pybrainSwiss Army knife for neural networking4.98MiB0.3.3_6qMolecular Dynamics (MD) tools9.35MiB6.0_1qboxFirst-principles molecular dynamics code1.48MiB1.78.4_1qclQuantum computer simulator562KiB0.6.7qiskit-aerQuantum circuits simulator submodule of the Qiskit framework4.76MiB0.16.0.1_3qmcpackMany-body ab initio Quantum Monte Carlo code for quantum chemistry12.8MiB4.1.0qt6-quick3dphysicsHigh-level API for physics simulation19.6MiB6.10.11quantum-espressoPackage for research in electronic structure, simulation, optimization567MiB7.51quantum-espresso-pseudopotentialsPseudopotentials for use with Quantum Espresso3.75GiBg20220916quantum-jetCross-platform header-only library for simulating quantum circuits1.07MiB0.2.2.2_4qwalkQuantum Monte Carlo package for quantum chemistry computations6.38MiB1.0.1.300_6R-cran-bayesmBayesian Inference for Marketing/Micro-econometrics5.65MiB3.1.6R-cran-cmprskSubdistribution Analysis of Competing Risks141KiB2.2.121R-cran-DClusterFunctions for the detection of spatial clusters of diseases223KiB0.2.10R-cran-e1071Misc Functions of the Department of Statistics (e1071), TU Wien686KiB1.7.173R-cran-EpiPackage for statistical analysis in epidemiology4.40MiB2.61R-cran-epicalcEpidemiological calculator793KiB2.15.1.0_12R-cran-etmEmpirical Transition Matrix742KiB1.1.21R-cran-FAdistProbability distributions that are sometimes useful in hydrology93.8KiB2.4_1R-cran-fastICAFastICA Algorithms to Perform ICA and Projection Pursuit122KiB1.2.71R-cran-kernlabKernel-Based Machine Learning Lab2.67MiB0.9.333R-cran-ksKernel Smoothing1.92MiB1.15.01R-cran-snowSupport for simple parallel computing in R104KiB0.4.4_11R-cran-somSelf-Organizing Map287KiB0.3.5.2R-cran-udunits2Udunits-2 Bindings for R171KiB0.13.2.2rdkitCollection of cheminformatics and machine-learning software146MiB2025.09.22rmfLibrary to support reading and writing of Rich Molecular Format files8.67MiB1.7.0_31rubygem-ai4rVarious Ruby artificial intelligence algorithm implementations311KiB1.13rubygem-cdoRuby binding to CDO (Climate Data Operators)44.8KiB1.5.1_1rubygem-rgeoGeospatial data library for Ruby (RGeo)592KiB3.0.13rubygem-rgeo-geojsonGeoJSON formatting and parsing in Ruby30.7KiB2.2.0rubygem-rgeo-proj4Proj.4 extension for RGeo52.6KiB4.0.0_6rubygem-rgeo-shapefileRGeo module for reading the ESRI shapefile format43.9KiB3.1.0_1rubygem-ruby-netcdfRuby interface to the NetCDF scientific IO library408KiB0.8.0_1salome-configurationSalome Project: Multi-physics simulations: Configuration536KiB9.15.0salome-kernelSalome Project: Multi-physics simulations: Kernel23.2MiB9.11.0_6scidavisScientific data analysis and visualization6.96MiB2.9.2_2sciplot-plotting-libraryModern C++ scientific plotting library powered by gnuplot337KiB0.3.1seacasSandia Engineering Analysis Code Access System (SEACAS)34.4MiB2025.10.14segyioLibrary to interact with SEG-Y & Seismic Unix formatted seismic data132KiB1.9.131shelxleGraphical user interface for small-molecule structure refinement7.25MiB1.0.1703siconosSimulation framework for nonsmooth dynamical systems10.1MiB4.5.0_3siestaProgram to perform efficient electronic structure calculations6.85MiB4.1.5_3sigrok-cliFramework for hardware logic analyzers, CLI client154KiB0.7.2_2sigrok-firmwareSigrok firmware467KiB20150123sigrok-firmware-fx2lafwCypress FX2 firmware for hardware logic analyzers146KiB0.1.71sigrok-firmware-utilsSigrok firmware extraction utilities30.4KiB20140418_31siloMesh and field I/O library and scientific database1.84MiB4.12.06simbodyMultibody dynamics library for (bio)mechanical systems simulation42.8MiB3.7_81SimGridSimulator of the behavior of large-scale distributed systems6.85MiB3.35_7simintObara-Saika (OS) method of calculating electron repulsion integrals35.4MiB0.8simlibSIMulation LIBrary for C++ programming language5.70MiB3.06simple-dftd3Reimplementation of the DFT-D3 program2.59MiB1.1.1_21simsmithJava-based Smith Chart program3.48MiB9.9_1sirius-quantum-chemistryDomain specific library for electronic structure calculations15.5MiB7.9.0smoldynBiochemical simulator for molecular diffusion, surface interactions5.10MiB2.75sparta-dsmcGas simulator: SPARTA DSMC software package1.62MiB2024.09.4spglibC library for finding and handling crystal symmetries1.91MiB2.6.04spheralEnvironment for hydrodynamical & gravitational numerical simulations38.2MiB2025.06.1_4stepKDE interactive physics simulator12.4MiB25.12.11sz3Modular Error-bounded Lossy Compression Framework for Scientific Datasets5.80MiB3.3.21teemLibraries for representing, processing and visualizing scientific data3.44MiB1.11.0tfel-mfront-edfCode generation tool dedicated to material knowledge16.4MiB3.2.1.1_9thermofunCode for calculating thermodynamic properties of materials5.05MiB0.5.1trilinosSolver for multi-physics engineering and scientific problems340MiB16.2.01tweedledumLibrary for analysis, compilation, synthesis of quantum circuits1.61MiB1.1.1udunitsLibrary for manipulating units of physical quantities666KiB2.2.284ukrmol+Code to compute electron and positron scattering from molecules5.86MiB3.2_6v_simVisualization of atomic structures13.9MiB3.9.0vipsterCrystalline and molecular structure visualisation program2.40MiB1.19.1.b.109_2voro++Three-dimensional computations of the Voronoi tessellation1007KiB0.4.6_22votcaCSG and XTP: libraries for atomistic simulations111MiB2025.1_1wannier90Maximally-localized Wannier functions (MLWFs) and Wannier904.51MiB3.1.0_53wwplotPlotting tool for experimental physics classes94.2KiB1.0.1wxmacmolpltGraphical user interface principally for the GAMESS program3.91MiB7.7.43_5xcfunExchange-correlation functionals with arbitrary-order derivatives13.2MiB2.1.1.12xcrysdenCrystalline and molecular structure visualisation program5.12MiB1.6.2_41xdrawchemTwo-dimensional molecule drawing program2.62MiB1.11.1.2xtbSemiempirical Extended Tight-Binding Program Package19.8MiB6.5.1_4yodaParticle physics package with classes for data analysis, histogramming14.3MiB2.0.2zoteroReference management for bibliographic data and research materials255MiB7.0.15_1