peter-reinholdt

peter-reinholdt's Stars

• dragonfly/dragonfly

  An open source python library for scalable Bayesian optimisation.

  Language:Python8673062234

• pyamg/pyamg

  Algebraic Multigrid Solvers in Python

  Language:Python58119294112

• bjodah/chempy

  ⚗ A package useful for chemistry written in Python

  Language:Python564197180

• alchemistry/alchemlyb

  the simple alchemistry library

  Language:Python2021521151

• leeping/geomeTRIC

  Geometry optimization code that includes the TRIC coordinate system

  Language:Python164115369

• MolSSI/QCSchema

  A Schema for Quantum Chemistry

  Language:Python97233636

• theochem/horton

  HORTON: Helpful Open-source Research TOol for N-fermion systems

  Language:Python942014040

• selimsami/qforce

  Language:Python5734713

• Beliavsky/Fortran-tools-on-GitHub

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

  543110

• erikkjellgren/SlowQuant

  Language:Python415110

• adc-connect/adcc

  adcc: Seamlessly connect your program to ADC

  Language:Python3286621

• callumjd/AMBER-Umbrella_COM_restraint_tutorial

  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane

  Language:Python302625

• maxscheurer/cppe

  C++ and Python library for Polarizable Embedding

  Language:C++225175

• delemottelab/string-method-swarms-trajectories

  A python implementation of the string method with swarms of trajectories using GROMACS

  Language:Python186165

• vahtras/loprop

  Language:Python6312

• bast/balboa

  Balboa computes Gaussian basis functions and their derivatives.

  Language:Python548

• erikkjellgren/Scientific-Python-for-Chemists-SDU

  Scientific Python course for chemsitry students at SDU

  Language:Jupyter Notebook5300

• peter-reinholdt/propertyfit

  Language:Python4360

• steinmanngroup/pepytools

  Language:Python4241

• steinmanngroup/spectre

  SPECTRE is a tool to compute optical properties of molecules in any homo- or heterogenous environment.

  Language:Python3231

• erikkjellgren/MM837_Computational_Physics

  Language:C++1100