slackbuilds/academic/avogadrolibs
Giancarlo Dessì 35c529a093
academic/avogadrolibs: Update README.
Signed-off-by: Willy Sudiarto Raharjo <willysr@slackbuilds.org>
2023-11-06 06:09:03 +07:00
..
README academic/avogadrolibs: Update README. 2023-11-06 06:09:03 +07:00
avogadrolibs.SlackBuild academic/avogadrolibs: Add VTK as optional dependency. 2023-04-15 07:15:24 +07:00
avogadrolibs.info academic/avogadrolibs: Updated for version 1.97.0. 2022-08-13 10:40:39 +07:00
fix_cmake-find-package.diff academic/avogadrolibs: Added (Libraries for Avogadro 2) 2022-04-24 01:47:09 +07:00
fix_mmtfformat_cpp.diff academic/avogadrolibs: Patched to fix cmake errors. 2023-03-25 10:01:52 +07:00
slack-desc academic/avogadrolibs: Added (Libraries for Avogadro 2) 2022-04-24 01:47:09 +07:00

README

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)
VTK=yes|no     (default: no, VTK 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

WARNING: the build enabling the support of VTK libraries works only 
with VTK < 9.0 or VTK >= 9.2.6. The build against VTK 9.0.x fails. 
Other versions of VTK 9.x earlier than 9.2.6 are not tested. 

Since Avogadro 2 version 1.98.0, the build requires cmake at version
3.24 or greater. This version is the latest compatible with Slackware
15.0 that has cmake remained at the version 3.21.