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dbcsr cp2k

45

134

gpl-2.0

20

DBCSR: Distributed Block Compressed Sparse Row matrix library

hpc mpi blas cp2k cuda gemm sparse-matrix linear-algebra matrix-multiplication openmp-parallelization

Created 2018-06-05

3,402 commits to develop branch, last one a day ago

pycp2k SINGROUP

24

84

lgpl-3.0

13

Python Cp2k interface

cp2k python python-interface

Created 2014-12-11

201 commits to master branch, last one 2 years ago

psiflow molmod

4

73

mit

6

scalable molecular simulation

dft cp2k gpaw plumed2 pytorch coupled-cluster machine-learning enhanced-sampling quantum-chemistry transfer-learning molecular-dynamics orca-quantum-chemistry free-energy-calculations

Created 2022-11-18

707 commits to main branch, last one 2 days ago

pwtools elcorto

11

61

bsd-3-clause

9

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 so...

ase cp2k cpmd lammps python sqlite preprocessing postprocessing parameter-sweep quantum-espresso kernel-regression molecular-dynamics polynomial-regression radial-basis-function kernel-ridge-regression multivariate-regression quasi-harmonic-approximation radial-distribution-function radial-pair-correlation-function

Created 2016-02-05

1,373 commits to master branch, last one 10 months ago

ai2-kit chenggroup

7

46

mit

3

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

hpc cp2k lasp vasp slurm deepmd lammps workflow chemistry mdanalysis

Created 2023-01-31

488 commits to main branch, last one 5 months ago