MoloVol

MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.

This project is maintained by molovol

Latest version – v1.1.1

Installers for Ubuntu/Debian. Download the installer that corresponds to your CPU architecture. If you are unsure, you can find your machine’s architecture by running the following command in your Terminal.

$ dpkg-architecture -q DEB_BUILD_ARCH

Changes since v1.0.0

Added

  • Added full support for charged atoms in structures, along with default ionic radii for common ions.

Improved

  • The error message that occurs when an incomplete list of input arguments are provided in the CLI is now more descriptive.
  • Chemical formulas no longer contain the subscript “1” when an atom only occurs once.
  • The molecular volume is now also displayed in the results summary.
  • Reports now include information to find results relevant to porous materials and cavities in cage compounds.
  • Enabled link time optimisation which reduces calculation time by at least 30 %.

Fixed

  • Fixed an issue where the application would crash, when an invalid elements file was provided while attempting to load a structure file.
  • Fixed an issue where some atoms were rarely counted twice inside unit cells, thus generating the wrong chemical formula.

Previous versions can be downloaded in the Releases Section of our GitHub page.

Installation

Installation files are provided in form of a deb file. deb files can be used on Ubuntu and Debian distributions. Installation for these systems should be as simple as opening the file with Software Center; however, if you run into issues you can also run the installation from the command line.

$ dpkg -i bin/MoloVol_debian_version.deb

Please note that for older versions we only provide the .deb file for arm64 CPU architectures. As such, it is possible that the installer will not work for you. In that case you could compile the application yourself by following this guide.

Known issues

When attempting an installation you may get a warning about the package being Bad Quality. It is unclear why this happens, as the deb files are checked using Lintian before distribution. If you wish to install the package regardless you can do so using via the command line as described above.

Older Linux distributions may be using outdated libraries. If you cannot upgrade the library version your best chance is to compile the application yourself.