Attention

The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.

VOTCA

VOTCA is a software package which focuses on the analysis of molecular dynamics data,

the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to Bash and Perl flow-control scripts.

Usage

Load by running one of the following

module load libs/votca/v2022/gcc-8.2-cmake-3.17.1

This will:

  • add several VOTCA programs to your PATH environment variable

The command-line programs that Votca provides are:

  • csg_boltzmann

  • csg_call

  • csg_density

  • csg_dlptopol

  • csg_dump

  • csg_fmatch

  • csg_gmxtopol

  • csg_imc_solve

  • csg_inverse

  • csg_map

  • csg_property

  • csg_resample

  • csg_reupdate

  • csg_stat

  • votca_compare

  • votca_help2doc

  • votca_property

Documentation

Standard man pages are available for the provided commands/functions.

These can be viewed using e.g.

$ man csg_boltzmann

Much more information is available on the project site.

Installation notes

This section is primarily for administrators of the system.

Version .v2022

Votca v2022 was compiled with GCC 8.2 and cmake 3.1.7.