72 skills found · Page 1 of 3
cp2k / Cp2kQuantum chemistry and solid state physics software package
cp2k / DbcsrDBCSR: Distributed Block Compressed Sparse Row matrix library
molmod / Psiflowscalable molecular simulation
SINGROUP / Pycp2kPython Cp2k interface
chenggroup / Ai2 KitA command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
robinzyb / Cp2kdatacp2k postprocessing tools
elcorto / Pwtoolspwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
compchem-cybertraining / Tutorials CP2KTutorials on CP2K calculations
cp2k / Cp2k Input ToolsFully validating pure-python CP2K input file tools including preprocessing capabilities
avishart / CP2K EditorCP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
cp2k / Cp2k Output ToolsPython tools to handle CP2K output files
funkymunkycool / Cube ToolzPython tool to manipulate Gaussian cube files
hfp / XconfigureHigh-Performance configuration patterns and recipes.
bioexcel / Gromacs 2022 Cp2k TutorialSample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
adamlaho / AMLPAMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-based AMLP-Analysis for molecular simulations and validation.
brhr-iwao / CP2K For WindowsCP2K binaries for 32/64 bit Windows
dev-zero / Cp2k ToolsDEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
lenhanpham / OpenThermoA comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, NWCHEM, CP2K, VASP, Q-Chem). OpenThermo implements state-of-the-art methods for computing thermodynamic quantities using statistical mechanics & partition functions.
aiidateam / Aiida Cp2kThe CP2K plugin for the AiiDA workflow and provenance engine.
bioexcel / Cp2K Qmmm Tutorials For Biological SimulationsSeveral QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
