py311-pymbd
0.12.5_2Many-body dispersion library
Pymbd is Python bindings for Libmbd. Libmbd implements the many-body dispersion (MBD) method in several programming languages and frameworks: The Fortran implementation is the reference, most advanced implementation, with support for analytical gradients and distributed parallelism, and additional functionality beyond the MBD method itself. It provides a low-level and a high-level Fortran API, as well as a C API. Furthermore, Python bindings to the C API are provided.
Origin: science/py-pymbd
Category: science
Size: 238KiB
License: MPL20
Maintainer: yuri@FreeBSD.org
Dependencies: 3 packages
Required by: 0 packages
Website: github.com/libmbd/libmbd
$
pkg install py311-pymbdDependencies (3)
More in science
py311-scipy1.11.1_4,1
Scientific tools for Pythonhdf51.12.2_2,1
Hierarchical Data Format library (from NCSA) (latest)py311-scikit-learn1.7.2
Machine learning algorithms for pythonlibaec1.1.4
Adaptive entropy coding librarynetcdf4.9.3
C library for machine-independent, array-oriented data accesspy311-h5py3.15.1
General-purpose Python interface to the HDF5 libraryp5-Chemistry-Mol0.40
Perl toolkit to describe moleculeslibxc6.2.2
Library of exchange-correlation functionals for DFTpy311-libpysal4.13.0
Core components of PySAL A library of spatial analysis functionspy311-dimod0.12.21
DWave: Shared API for QUBO/Ising samplers