FreeBSD.software
Home/science/votca

votca

2025.1_1

CSG and XTP: libraries for atomistic simulations

The Votca package contains two libraries: * VOTCA-CSG, a library which provides tools to develop coarse-grained potentials from atomistic simulation data * VOTCA-XTP, a library designed to determine electronic properties of organic materials from atomistic MD-trajectories.

Origin: science/votca
Category: science
Size: 111MiB
License: APACHE20
Maintainer: yuri@FreeBSD.org
Dependencies: 18 packages
Required by: 0 packages
Website: www.votca.org
$pkg install votca

Dependencies (18)

rdkitpython311py311-xmltodictpy311-numpypy311-lxmlpy311-h5pypy311-aseperl5libxclibint2libecpintlibaechdf5gromacsfftw3expatboost-libsbash

More in science

py311-scipy1.11.1_4,1
Scientific tools for Python
hdf51.12.2_2,1
Hierarchical Data Format library (from NCSA) (latest)
py311-scikit-learn1.7.2
Machine learning algorithms for python
libaec1.1.4
Adaptive entropy coding library
netcdf4.9.3
C library for machine-independent, array-oriented data access
py311-h5py3.15.1
General-purpose Python interface to the HDF5 library
p5-Chemistry-Mol0.40
Perl toolkit to describe molecules
libxc6.2.2
Library of exchange-correlation functionals for DFT
py311-libpysal4.13.0
Core components of PySAL A library of spatial analysis functions
py311-dimod0.12.21
DWave: Shared API for QUBO/Ising samplers