6 results found Sort:

cp2k
dbcsr cp2k
47
135
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
3,463 commits to develop branch, last one 2 days ago
molmod
psiflow molmod
7
122
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
837 commits to main branch, last one 10 days ago
SINGROUP
pycp2k SINGROUP
28
90
lgpl-3.0
11
Python Cp2k interface
cp2k python python-interface
Created 2014-12-11
201 commits to master branch, last one 2 years ago
elcorto
pwtools elcorto
12
64
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
1,393 commits to master branch, last one 3 months ago
cp2k
cp2k-input-tools cp2k
10
49
mit
6
Fully validating pure-python CP2K input file tools including preprocessing capabilities
cp2k parser python
Created 2019-08-23
335 commits to develop branch, last one 4 months ago
chenggroup
ai2-kit chenggroup
11
48
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
716 commits to main branch, last one 8 days ago