computational-science

There are 18 repositories under computational-science topic.

Linear-Algebra-With-Python
weijie-chen / Linear-Algebra-With-Python
Lecture Notes for Linear Algebra Featuring Python. This series of lecture notes will walk you through all the must-know concepts that set the foundation of data science or advanced quantitative skillsets. Suitable for statistician/econometrician, quantitative analysts, data scientists and etc. to quickly refresh the linear algebra with the assistance of Python computation and visualization.
mathematics linear-algebra python jupyter data-science data-visualization data-analysis matrix matrix-calculations computational-science eigenvalues eigenvectors singular-value-decomposition multivariate-normal-distribution diagonalization linear-transformations null-space gram-schmidt symmetric-matrices vector-space
Language:Jupyter Notebook 2168
mfem
mfem / mfem
Lightweight, general, scalable C++ library for finite element methods
finite-elements high-order high-performance-computing parallel-computing amr computational-science fem scientific-computing hpc math-physics radiuss
Language:C++ 1540
opensim-org / opensim-core
SimTK OpenSim C++ libraries and command-line applications, and Java/Python wrapping.
biological-simulations biomechanics computational-biology computational-science engineering musculoskeletal-models science simulation
Language:C++ 734
ReScience / ReScience
The ReScience journal. Reproducible Science is Good. Replicated Science is better.
computational-science journal replication peer-reviews
695
aiida-core
aiidateam / aiida-core
The official repository for the AiiDA code
aiida computational-science data-provenance database provenance scheduler ssh workflow workflow-engine workflows
Language:Python 400
reprozip
VIDA-NYU / reprozip
ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.
reprozip computational-science reprounzip python reproducibility linux science scientific-computing archiving reproducible-research reproducible-science ptrace docker vagrant nyu hacktoberfest
Language:Python 296
pymc-devs / pytensor
PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.
ai bayesian-inference computational-science deep-learning statistics
Language:Python 244
stk
lukasturcani / stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures molecular-modeling molecular-evolution
Language:Python 236
glvis
GLVis / glvis
Lightweight OpenGL tool for accurate and flexible finite element visualization
finite-elements opengl visualization computational-science data-viz radiuss
Language:C++ 232
sthavishtha / list-lattice-Boltzmann-codes
Curated list of some open source codes employing lattice Boltzmann methods
lattice-boltzmann lbm multiphase-flow turbulence particles thermal microflow porous-media-flow mesh-refinement shallow-water-equations parallel-numerical-framework multiphase-flows thermal-flows computational-science scientific-computing hpc-applications computational-physics fluid-simulation computational-fluid-dynamics
159
shournal
tycho-kirchner / shournal
Log shell-commands and used files. Snapshot executed scripts. Fully automatic.
shell bash command-tracker zsh lowlevel file-tracker reproducible-research computational-science provenance reproducibility reproducible-science
Language:C++ 159
INRIA / awesome-open-science-software
awesome open list of pointers about open science for software and computational science
open-science reproducible-research reproducible-experiments computational-science
125
asoplata / open-science-resources
A publicly-editable collection of open science resources, including tools, datasets, meta-resources, etc.
awesome awesome-list computational-neuroscience computational-science neuroscience open-data open-datasets open-science science
100
OpenDreamKit / OpenDreamKit
Main repository for sharing files and documents about OpenDreamKit
computational-mathematics computational-science european-project
Language:TeX 89
2prime / Paper-Reading
Paper Reading
bayesian-inference computational-science deeplearning machine-learning
71
yijiang1 / fold_slice
Electron/X-ray ptychography and tomography/laminography
microscopy ptychography tomography xray-diffraction computational-science gpt
Language:MATLAB 63
aromanro / PythonCompphys
Some python workbooks with various topics from Computational Physics
carr-parrinello computational-chemistry computational-physics computational-science density-functional-theory hartree-fock hartree-fock-methods jupyter-notebook matplotlib numpy physics python python3 quantum quantum-mechanics scipy
Language:Jupyter Notebook 50
IFMlab / ChemFlow
Computational Chemistry Workflows
computational-chemistry computational-science docking scoring-functions workflow mmpbsa mmgbsa middleware
Language:Python 48
dlr-wf / crackpy
Crack Analysis Tool in Python (CrackPy) - automatic detection and fracture mechanical analysis of (fatigue) cracks using digital image correlation
computational-science crack-detection digital-image-correlation fatigue-crack-growth fracture-mechanics
Language:Python 43
usnistgov / hiperc
High Performance Computing Strategies for Boundary Value Problems
phase-field gpgpu xeon-phi materials-science computational-science cuda openacc diffusion-equation scientific-computing diffusion gpu gpu-computing finite-difference shared-memory-parallel
Language:HTML 37
khinsen / leibniz-pharo
Leibniz - a Digital Scientific Notation
computational-science pharo pharo-smalltalk
Language:Smalltalk 34
skoohy / GPT-PINN
Generative Pre-Trained Physics-Informed Neural Networks Implementation
deep-learning machine-learning neural-network pdes physics-informed-learning physics-informed-neural-networks pinn pytorch tensorflow allen-cahn burgers-equation differential-equations klein-gordon-equation partial-differential-equations neural-networks computational-science mathematics numerical-methods python gpt
Language:Python 33
sciris / sciris
Fast, flexible tools to simplify scientific Python
python computational-science containers data-science matplotlib numpy parallelization plotting scientific-computing utilities
Language:Python 30
yoavram / Py4Eng
Python for Engineers
python training-materials computational-science python-course jupyter-notebook
Language:Jupyter Notebook 24
realabbas / list-of-algorithms
A comprehensive curated list of algorithms🤠 🏆
algorithms coloring-algorithm graph-algorithms hopcroft-algorithm distributed-algorithm combinatorial-algorithms database-algorithms computational-science information-theory search-algorithm machine-learning-algorithm
21
OkkeVanEck / prospr
Prospr is a universal toolbox for protein structure prediction within the HP-model. The Python package is based on a C++ core, which gives Prospr its high performance. The C++ core is made available as a separate zip file to facilitate high-performance computing applications. The package comes with many prediction algorithms and datasets to use.
protein structure-prediction protein-folding toolbox cpp python package protein-structure-prediction datasets high-performance-computing computational-science bioinformatics
Language:C++ 18
solvcon / solvcon
A software framework of conservation-law solvers that use the space-time Conservation Element and Solution Element (CESE) method.
computational-science
Language:C++ 17
MITx-6.00.1x_Introduction-to-Computer-Science-and-Programming-Using-Python
codenigma1 / MITx-6.00.1x_Introduction-to-Computer-Science-and-Programming-Using-Python
An introduction to computer science as a tool to solve real-world analytical problems using Python 3.5.
mitx encryption python sort decryption-messages computational-science
Language:Python 15
GTorlai / Observers.jl
Observe stuff
computational-science
Language:Julia 15
Oden-EAG / hp3d
MPI/OpenMP hp-adaptive 3D finite element software
computational-science fem finite-elements high-order hpc multiphysics hp-adaptivity scientific-computing
Language:Fortran 15
VIDA-NYU / reprozip-examples
Examples and demos for ReproZip
reprozip computational-science reprounzip reproducibility reproducible-research reproducible-science scientific-computing hacktoberfest
Language:HTML 15
2AUK / pyRISM
Implementation of the Reference Interaction-Site Model (RISM) equation
chemistry computational-science scientific-computing solvation-structure rism ornstein-zernike molecular-liquids liquids atomic-liquids computational-chemistry xrism drism rust rust-lang
Language:Rust 13
elfi-dev / notebooks
Notebook tutorials
jupyter-notebook statistics computational-science tutorial elfi notebook
Language:Jupyter Notebook 13
mehdiborji / nanoranger
simplified cellranger for long-read data
cellranger minimap2 mixcr nanoranger sc-rna-seq single-cell-rna-seq spatial-transcriptomics tcr-repertoire tcr-seq vdj-recombination 10x-genomics pacbio slide-seq bioinformatics bioinformatics-pipeline computational-genomics computational-science linux python3
Language:Python 13
MineralsCloud / qe-demystify
Demystify the undocumented Quantum ESPRESSO input/output
quantum-espresso documentation computational-science tutorial
12
cghiaus / dm4bem
Dynamic models for building energy management
building-automation control-systems energy heat-transfer thermal-analysis computational-science
Language:Jupyter Notebook 11