PsiXYZ

PsiXYZ's Stars

• elvissoares/PyCahnHilliard

  A python script to solve the Cahn-Hilliard equation using an implicit pseudospectral method

  Language:Python3511

• TUHH-TVT/openCOSMO-RS_conformer_pipeline

  Language:Python172

• rdkit/rdkit

  The official sources for the RDKit library

  Language:HTML2.6k874

• cselab/aphros

  Finite volume solver for incompressible multiphase flows with surface tension. Foaming flows in complex geometries.

  Language:C++40042

• astanin/python-tabulate

  Pretty-print tabular data in Python, a library and a command-line utility. Repository migrated from bitbucket.org/astanin/python-tabulate.

  Language:Python2.1k164

• BebeSparkelSparkel/to-precision

  Formatting floating point numbers to standard, scientific, or engineering notation with a specified number of significant digits.

  274

• zavalab/ML

  Language:Jupyter Notebook7727

• ttroy50/cmake-examples

  Useful CMake Examples

  Language:CMake12.4k2.5k

• autodiff/autodiff

  automatic differentiation made easier for C++

  Language:C++1.6k172

• Beliavsky/Fortran-Tools

  Links to Fortran compilers, preprocessors, static analyzers, transpilers, IDEs, build systems, etc.

  959

• pointfeev/CreamInstaller

  Automatically finds all installed Steam, Epic and Ubisoft games with their respective DLC-related DLL locations on the user's computer, parses SteamCMD, Steam Store and Epic Games Store for user-selected games' DLCs, then provides a very simple graphical interface utilizing the gathered information for the maintenance of DLC unlockers.

  Language:C#3.9k

• Beliavsky/Fortran-tools-on-GitHub

  Fortran compilers, preprocessors, static analyzers, transpilers, IDEs, build systems, etc.

  538

• Beliavsky/FortranTip

  Short instructional Fortran codes associated with Twitter @FortranTip

  Language:Fortran6514

• alshedivat/al-folio

  A beautiful, simple, clean, and responsive Jekyll theme for academics

  Language:HTML10.9k11.1k

• codewithsadee/vcard-personal-portfolio

  vCard is a fully responsive personal portfolio website, responsive for all devices.

  Language:HTML5.4k2.2k

• GQCG/GQCP

  The Ghent Quantum Chemistry Package for electronic structure calculations

  Language:Jupyter Notebook3410

• ReactionMechanismGenerator/RMG-Py

  Python version of the amazing Reaction Mechanism Generator (RMG).

  Language:Python394227

• sizmailov/pybind11-stubgen

  Generate stubs for python modules

  Language:Python23848

• usnistgov/COSMOSAC

  A Benchmark Implementation of COSMO-SAC

  Language:HTML5329

• LiLittleCat/awesome-free-chatgpt

  🆓免费的 ChatGPT 镜像网站列表，持续更新。List of free ChatGPT mirror sites, continuously updated.

  Language:Python18.2k1.3k

• reaktoro/reaktoro

  a unified framework for modeling chemically reactive systems

  Language:C++16356

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++961445

• pybind/pybind11

  Seamless operability between C++11 and Python

  Language:C++15.6k2.1k

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran572144

• CoolProp/CoolProp

  Thermophysical properties for the masses

  Language:C++779307

• stevengj/nlopt

  library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization

  Language:C1.9k577

• yandexdataschool/nlp_course

  YSDA course in Natural Language Processing

  Language:Jupyter Notebook9.8k2.6k

• holoviz/colorcet

  A set of useful perceptually uniform colormaps for plotting scientific data

  Language:Python68554

• Cantera/cantera

  Chemical kinetics, thermodynamics, and transport tool suite

  Language:C++608346

• PsiXYZ/pytherm

  Pytherm: An open-source scientific tool for thermodynamic modeling

  Language:Python15