summaryrefslogtreecommitdiffstats
path: root/academic/avogadrolibs/README
blob: 4877412d767dab7c9157f62a2b78f8a953ac9c23 (plain)
Avogadro Libraries is a subproject of Avogadro 2 as implementation of 
Avogadro 1.x mantained by OpenChemistry. It provides 3D rendering, 
visualization, analysis and data processing useful in computational 
chemistry, molecular modeling, bioinformatics, materials science, and 
related areas.
Avogadro Libraries is a dependency required by the graphic interface 
user Avogadro Application (avogadroapp).

This slackbuild requires as needed some dependencies (autodetected) 
that improve Avogadro Libraries. You can enable or disable them by 
passing variables to the script 
(e.g. VAR=yes|no ./avogadrolibs.SlackBuild):

LIBMSYM=yes|no (default: yes, libmsym required)
SPGLIB=yes|no  (default: yes, spglib required)
MMTF=yes|no    (default: yes, mmtf-cpp required)
HDF5=yes|no    (default: no, hdf5 required)

The extension Avogadro Generators (disabled by default) installs 
Python input generators that can be run by the Avogadro 2 application 
(avogadroapp) to generate input for various codes (Dalton, Q-Chem, 
Orca, NWChem, ecc.): these scripts will be installed in a location 
where the Avogadro 2 application can find them if the Plugin 
Downloader is executed from the graphic interface user. 
To enable the extension the dependency pybind11 is required and you 
have to pass the variable PYTHON=yes to the slackbuild script:

PYTHON=yes ./avogadrolibs.SlackBuild