mczwier

mczwier's Stars

• pythonprofilers/memory_profiler

  Monitor Memory usage of Python code

  Language:Python4.4k81239377

• openbabel/openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  Language:C++1.1k701.9k414

• nemequ/portable-snippets

  Collection of miscellaneous portable C snippets.

  Language:C682243966

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran58033497144

• gtaylor/python-colormath

  A python module that abstracts common color math operations. For example, converting from CIE L*a*b to XYZ, or from RGB to CMYK

  Language:Python456197883

• cclib/cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python33420524168

• dftbplus/dftbplus

  DFTB+ general package for performing fast atomistic simulations

  Language:Fortran33222319164

• westpa/westpa

  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

  Language:Python192236855

• Amber-MD/pytraj

  Python interface of cpptraj

  Language:Jupyter Notebook1701727838

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran12258232

• eljost/pysisyphus

  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

  Language:Python961015535

• markkness/ColorPy

  Physical color calculations in Python.

  Language:Python334517

• patonlab/FullMonte

  Automated Monte Carlo Conformational Searching with Python

  Language:Python17209

• zekaptain/awesome-cs-chem-research

  An awesome repository of all code pertaining to CUDA and our research

  Language:Cuda31000

• synapticarbors/wexplore-westpa

  A prototype of the WExplore method for WESTPA

  Language:Python21

• ajd98/weighted_ensemble_tools

  Language:Python10

• nsGiuliani/ChemStuff

  see name

  Language:C++1