cp2k
Here are 23 public repositories matching this topic...
DBCSR: Distributed Block Compressed Sparse Row matrix library
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Sep 19, 2024 - Fortran
scalable molecular simulation
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Sep 19, 2024 - Python
High-Performance configuration patterns and recipes.
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Sep 12, 2024 - Shell
Package for extracting the data from cp2k program, which was well known as tool for ab initio molecular dyanmics.
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Sep 9, 2024 - Python
A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
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Aug 6, 2024 - Python
AiiDA plugin for Bader charge analysis
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Aug 6, 2024 - Python
pwtools 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.
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Jul 30, 2024 - Python
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Apr 8, 2024 - Shell
A package for converting CP2K input files into PLAMS-compatible dictionaries.
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Feb 1, 2024 - Python
A set of Python modules for running DFT level KPFM simulations using CP2k and storing the results to a relational database (SQLite).
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Aug 1, 2023 - Python
Python tool to manipulate Gaussian cube files
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Jul 6, 2023 - Python
Generalized Extended Broken Symmetry optimization
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May 21, 2020 - Fortran
Feature additions to CP2K-6.1
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May 12, 2020 - Fortran
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